N-[2-(1H-indol-3-yl)ethyl]-3-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]propanamide

• ChemBase ID: 221132
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O3/c1-28-21-8-7-18(31-2)13-17(21)14-22(28)24(30)26-12-10-23(29)25-11-9-16-15-27-20-6-4-3-5-19(16)20/h3-8,13-15,27H,9-12H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: UYFZGMYCNDQMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-[(5-methoxy-1-methylindol-2-yl)formamido]propanamide

Database IDs

• PubChem SID: 164277042
• PubChem CID: 42507257

CALCULATED PROPERTIES

• Acid pKa: 15.446231
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3759558
• LogD (pH = 7.4): 2.3759558
• Log P: 2.3759558
• Molar Refractivity: 120.314 cm^3
• Polarizability: 47.876232 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