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Molecule
1-(Phenylmethyl)-1H-Indole-3-Carboxylic Acid
CAS: 27018-76-4 · C16H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27018-76-4
- Molecular Formula
- C16H13NO2
- Molecular Mass
- 251.28 g/mol
Identifiers
CAS Registry Number
27018-76-4
SMILES
O=C(O)c1cn(Cc2ccccc2)c2ccccc12
InChI Key
LVYDDRHDOKXFMW-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19)
Names and Synonyms
- 1-(Phenylmethyl)-1H-Indole-3-Carboxylic Acid Systematic Name
- 1H-Indole-3-carboxylic acid, 1-(phenylmethyl)- Synonym
- Indole-3-carboxylic acid, 1-benzyl- Synonym
- 1-(Phenylmethyl)-1H-indole-3-carboxylic acid Synonym
- 1-Benzylindole-3-carboxylic acid Synonym
- 1-Benzyl-1H-indole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.28 g/mol | CAS Common Chemistry |
| 251.28500000000003 g/mol | RDKit | |
| 251.285 g/mol | RDKit | |
| 252.293 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN(C=2C=CC=CC12)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=LVYDDRHDOKXFMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-(Phenylmethyl)-1H-indole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.23 Ų | RDKit |
| LogP | 3.387800000000002 | RDKit |
| 3.3878 | RDKit | |
| Molar Refractivity | 74.44130000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 251.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 251.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H13NO2.
