(2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-N-(1-phenylethyl)propanamide

• ChemBase ID: 212053
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NC(c1ccccc1)C)C)c2)C
• Canonical SMILES: C[C@@H](C(=O)NC(c1ccccc1)C)NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H24N4O2/c1-14(17-9-5-4-6-10-17)26-23(29)16(3)27-24(30)21-13-19-18-11-7-8-12-20(18)28-22(19)15(2)25-21/h4-14,16,28H,1-3H3,(H,26,29)(H,27,30)/t14?,16-/m0/s1
• InChIKey: QCASLWAJBCQBAX-WMCAAGNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-N-(1-phenylethyl)propanamide
• IUPAC Traditional name: (2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-N-(1-phenylethyl)propanamide

Database IDs

• PubChem SID: 164267963
• PubChem CID: 16404224

CALCULATED PROPERTIES

• Acid pKa: 12.888023
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.069201
• LogD (pH = 7.4): 3.069277
• Log P: 3.0692792
• Molar Refractivity: 115.8387 cm^3
• Polarizability: 46.8015 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds