(2E)-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)formamido]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide

• ChemBase ID: 191639
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: c1(cn(c2c1cccc2)C)/C=C(/NC(=O)c1ccc(cc1)OC)\C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)N/C(=C/c1cn(c2c1cccc2)C)/C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H28N4O3/c1-34-19-22(25-8-4-6-10-28(25)34)17-27(33-29(35)20-11-13-23(37-2)14-12-20)30(36)31-16-15-21-18-32-26-9-5-3-7-24(21)26/h3-14,17-19,32H,15-16H2,1-2H3,(H,31,36)(H,33,35)/b27-17+
• InChIKey: SIPLUSHBXHZQQW-WPWMEQJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)formamido]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)formamido]-3-(1-methylindol-3-yl)prop-2-enamide

Database IDs

• PubChem SID: 164247549
• PubChem CID: 6147677

CALCULATED PROPERTIES

• Acid pKa: 13.309919
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.3466606
• LogD (pH = 7.4): 4.346665
• Log P: 4.3466654
• Molar Refractivity: 146.4185 cm^3
• Polarizability: 57.329834 Å^3
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds