3-{2-[(2-carboxyphenyl)formamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 193810
• Molecular Formular: C20H18N2O6
• Molecular Mass: 382.36672
• Monoisotopic Mass: 382.11648631
• SMILES: c1([nH]c2c(c1CCNC(=O)c1c(C(=O)O)cccc1)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1ccccc1C(=O)O)c([nH]2)C(=O)O
• InChI: InChI=1S/C20H18N2O6/c1-28-11-6-7-16-15(10-11)12(17(22-16)20(26)27)8-9-21-18(23)13-4-2-3-5-14(13)19(24)25/h2-7,10,22H,8-9H2,1H3,(H,21,23)(H,24,25)(H,26,27)
• InChIKey: GSJXBITVQVKVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-carboxyphenyl)formamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-{2-[(2-carboxyphenyl)formamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 164249720
• PubChem CID: 1427075

CALCULATED PROPERTIES

• Acid pKa: 3.319844
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.509708
• LogD (pH = 7.4): -4.4320292
• Log P: 2.2369542
• Molar Refractivity: 101.3403 cm^3
• Polarizability: 38.85117 Å^3
• Polar Surface Area: 128.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds