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5-(Phenylmethoxy)-1H-Indole-2-Carboxylic Acid
CAS: 6640-09-1 | C16H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6640-09-1
Molecular Formula:
C16H13NO3
Molecular Mass:
267.28 g/mol
Names and Synonyms:
5-(Phenylmethoxy)-1H-Indole-2-Carboxylic Acid
1H-Indole-2-carboxylic acid, 5-(phenylmethoxy)-
Indole-2-carboxylic acid, 5-(benzyloxy)-
5-(Phenylmethoxy)-1H-indole-2-carboxylic acid
5-Benzyloxyindole-2-carboxylic acid
5-Benzyloxy-1H-indole-2-carboxylic acid
NSC 30930
NSC 49096
Identifiers:
SMILES:
O=C(O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChI:
InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)
Key Properties
Melting Point
190 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.28 g/mol | CAS Common Chemistry |
| 267.284 g/mol | RDKit | |
| 267.08954327600003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=C(OCC=3C=CC=CC3)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=MVCLSAMNMAWXFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | 5-(Phenylmethoxy)-1H-indole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 62.32 Ų | RDKit |
| LogP | 3.445100000000002 | RDKit |
| Molar Refractivity | 76.03200000000002 | RDKit |
