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Molecule
5-(Phenylmethoxy)-1H-Indole-2-Carboxylic Acid
CAS: 6640-09-1 · C16H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6640-09-1
- Molecular Formula
- C16H13NO3
- Molecular Mass
- 267.28 g/mol
Identifiers
CAS Registry Number
6640-09-1
SMILES
O=C(O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChI Key
MVCLSAMNMAWXFQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(Phenylmethoxy)-1H-Indole-2-Carboxylic Acid Synonym
- 1H-Indole-2-carboxylic acid, 5-(phenylmethoxy)- Synonym
- Indole-2-carboxylic acid, 5-(benzyloxy)- Synonym
- 5-(Phenylmethoxy)-1H-indole-2-carboxylic acid Synonym
- 5-Benzyloxyindole-2-carboxylic acid Synonym
- 5-Benzyloxy-1H-indole-2-carboxylic acid Synonym
- NSC 30930 Synonym
- NSC 49096 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.28 g/mol | CAS Common Chemistry |
| 267.284 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 |
| 58.56 Ų | chempirical lib | |
| LogP | 3.445100000000002 | RDKit |
| 3.4451 | RDKit | |
| Molar Refractivity | 76.03200000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 267.08954327600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 267.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H13NO3.
