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

• ChemBase ID: 193667
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1([nH]c2c(c1CCNC(=O)c1c(C(=O)O)cccc1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(CCNC(=O)c1ccccc1C(=O)O)c([nH]2)C(=O)O
• InChI: InChI=1S/C20H18N2O5/c1-11-6-7-16-15(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: LGQCERPONWOMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249577
• PubChem CID: 1414385

CALCULATED PROPERTIES

• Acid pKa: 3.3192482
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.83966476
• LogD (pH = 7.4): -3.7613053
• Log P: 2.9080467
• Molar Refractivity: 99.9183 cm^3
• Polarizability: 38.07544 Å^3
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (7:1)
• Classification: Derivatives & analogs of Natural Compounds