(2Z)-2-[(2-chlorophenyl)formamido]-N-[2-(1H-indol-3-yl)ethyl]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide

• ChemBase ID: 192378
• Molecular Formular: C29H25ClN4O2
• Molecular Mass: 496.9874
• Monoisotopic Mass: 496.16660374
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1c(Cl)cccc1)/C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccccc1Cl)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H25ClN4O2/c1-34-18-20(22-9-4-7-13-27(22)34)16-26(33-28(35)23-10-2-5-11-24(23)30)29(36)31-15-14-19-17-32-25-12-6-3-8-21(19)25/h2-13,16-18,32H,14-15H2,1H3,(H,31,36)(H,33,35)/b26-16-
• InChIKey: ZHQZCEAHUKXLKR-QQXSKIMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-chlorophenyl)formamido]-N-[2-(1H-indol-3-yl)ethyl]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide
• IUPAC Traditional name: (2Z)-2-[(2-chlorophenyl)formamido]-N-[2-(1H-indol-3-yl)ethyl]-3-(1-methylindol-3-yl)prop-2-enamide

Database IDs

• PubChem SID: 164248288
• PubChem CID: 1604166

CALCULATED PROPERTIES

• Acid pKa: 10.41289
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 5.1083717
• LogD (pH = 7.4): 5.108008
• Log P: 5.1083813
• Molar Refractivity: 144.7601 cm^3
• Polarizability: 56.67432 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds