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

• ChemBase ID: 192239
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1c(OC)cccc1)/C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccccc1C(=O)N/C(=C\c1cn(c2c1cccc2)C)/C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H28N4O3/c1-34-19-21(23-10-4-7-13-27(23)34)17-26(33-29(35)24-11-5-8-14-28(24)37-2)30(36)31-16-15-20-18-32-25-12-6-3-9-22(20)25/h3-14,17-19,32H,15-16H2,1-2H3,(H,31,36)(H,33,35)/b26-17-
• InChIKey: AIRRUQUTTVZPPR-ONUIUJJFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248149
• PubChem CID: 1635368

CALCULATED PROPERTIES

• Acid pKa: 10.964055
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.346659
• LogD (pH = 7.4): 4.34656
• Log P: 4.3466654
• Molar Refractivity: 146.4185 cm^3
• Polarizability: 57.332634 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