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Inacid
CAS: 53-86-1 | C19H16ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53-86-1
Molecular Formula:
C19H16ClNO4
Molecular Weight:
357.793 g/mol
Names and Synonyms:
Inacid
Synonym
Indomethacin
Synonym
1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-
Synonym
Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl-
Synonym
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid
Synonym
Amuno
Synonym
1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid
Synonym
1-(p-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid
Synonym
α-[1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolyl]acetic acid
Synonym
Indocid
Synonym
Indocin
Synonym
Indometacin
Synonym
Indomethacin
Synonym
Indomethacine
Synonym
Metindol
Synonym
N-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid
Synonym
1-(p-Chlorobenzoyl)-5-methoxy-2-methyl-3-indolylacetic acid
Synonym
Artrinovo
Synonym
Artrivia
Synonym
Confortid
Synonym
Idomethine
Synonym
Indomed
Synonym
Indomee
Synonym
Infrocin
Synonym
Mezolin
Synonym
Methazine
Synonym
Indacin
Synonym
1-(4-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid
Synonym
Indomecol
Synonym
Metacen
Synonym
Metartril
Synonym
Dolovin
Synonym
Indo-Rectolmin
Synonym
Reumacide
Synonym
Sadoreum
Synonym
1-(4-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid
Synonym
Indometacine
Synonym
1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid
Synonym
Indren
Synonym
Inteban
Synonym
Chrono-Indocid 75
Synonym
Dolcidium PL
Synonym
Bonidon Gel
Synonym
Imbrilon
Synonym
Indomod
Synonym
Indo-Phlogont
Synonym
Indo-Tablinen
Synonym
Dolcidium
Synonym
Bonidin
Synonym
Mobilan
Synonym
Indomethine
Synonym
Inflazon
Synonym
Elmetacin
Synonym
Indoxen
Synonym
Vonum
Synonym
Tannex
Synonym
Durametacin
Synonym
Indoptic
Synonym
Argun
Synonym
Mikametan
Synonym
Catlep
Synonym
Indoptol
Synonym
Chrono-Indicid
Synonym
Lausit
Synonym
Rheumacin LA
Synonym
Inteban SP
Synonym
Chibro-Amuno
Synonym
Artracin
Synonym
Indorektal
Synonym
Indocid (pharmaceutical)
Synonym
Innamit
Synonym
Indonol
Synonym
[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
Synonym
Vital Vitacid
Synonym
IndoRich
Synonym
Flam
Synonym
Globa
Synonym
NSC 77541
Synonym
Indocollyre
Synonym
Endol
Synonym
Microcid
Synonym
Indocine
Synonym
Aconip
Synonym
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
Synonym
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
Synonym
IMC
Synonym
Identifiers:
SMILES:
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 357.79 g/mol | Legacy Database |
| density | 1.38 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(O)CC=1C=2C=C(OC)C=CC2N(C(=O)C3=CC=C(Cl)C=C3)C1C None | Legacy Database |
| cas-density | 1.38 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) None | Legacy Database |
| cas-inchi-key | InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 158 °C None | Legacy Database |
| cas-name | Indomethacin None | Legacy Database |
| LogP | 3.9273200000000026 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 357.793 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 357.07678567199997 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 25 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 68.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 95.74730000000002 | RDKit |