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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
Indomethacin
1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-
Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl-
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid
Amuno
1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid
1-(p-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid
α-[1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolyl]acetic acid
Indocid
Indocin
Indometacin
Indomethacin
Indomethacine
Metindol
N-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid
1-(p-Chlorobenzoyl)-5-methoxy-2-methyl-3-indolylacetic acid
Artrinovo
Artrivia
Confortid
Idomethine
Indomed
Indomee
Infrocin
Mezolin
Methazine
Indacin
1-(4-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid
Indomecol
Metacen
Metartril
Dolovin
Indo-Rectolmin
Reumacide
Sadoreum
1-(4-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid
Indometacine
1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid
Indren
Inteban
Chrono-Indocid 75
Dolcidium PL
Bonidon Gel
Imbrilon
Indomod
Indo-Phlogont
Indo-Tablinen
Dolcidium
Bonidin
Mobilan
Indomethine
Inflazon
Elmetacin
Indoxen
Vonum
Tannex
Durametacin
Indoptic
Argun
Mikametan
Catlep
Indoptol
Chrono-Indicid
Lausit
Rheumacin LA
Inteban SP
Chibro-Amuno
Artracin
Indorektal
Indocid (pharmaceutical)
Innamit
Indonol
[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
Vital Vitacid
IndoRich
Flam
Globa
NSC 77541
Indocollyre
Endol
Microcid
Indocine
Aconip
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
IMC
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 357.793 g/mol | RDKit |
| Exact | Exact Molecular Weight | 357.07678567199997 g/mol | RDKit |
| Heavy | Heavy Atom Count | 25 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 3 count | RDKit |
| Topological | Topological Polar Surface Area | 68.53 Ų | RDKit |
| Physical Properties | LogP | 3.9273200000000026 | RDKit |
| 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 | Legacy Database | |
| cas-density | 1.38 g/cm3 | 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) | Legacy Database | |
| cas-inchi-key | InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 158 °C | Legacy Database | |
| cas-name | Indomethacin | Legacy Database | |
| Molar | Molar Refractivity | 95.74730000000002 | RDKit |
