2-{[(1H-indol-6-yl)carbamoyl]methyl}benzoic acid

• ChemBase ID: 225336
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: C(=O)(Nc1cc2[nH]ccc2cc1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C17H14N2O3/c20-16(9-12-3-1-2-4-14(12)17(21)22)19-13-6-5-11-7-8-18-15(11)10-13/h1-8,10,18H,9H2,(H,19,20)(H,21,22)
• InChIKey: RZJUDSDEAZTBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1H-indol-6-yl)carbamoyl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(1H-indol-6-yl)carbamoyl]methyl}benzoic acid

Database IDs

• PubChem SID: 164281246
• PubChem CID: 56763547

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1492642
• LogD (pH = 7.4): -0.43628284
• Log P: 2.801641
• Molar Refractivity: 83.9856 cm^3
• Polarizability: 32.322086 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds