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

• ChemBase ID: 213528
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCc1c(OC)cccc1)C)c2)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C24H24N4O3/c1-14-22-18(17-9-5-6-10-19(17)28-22)12-20(26-14)24(30)27-15(2)23(29)25-13-16-8-4-7-11-21(16)31-3/h4-12,15,28H,13H2,1-3H3,(H,25,29)(H,27,30)/t15-/m0/s1
• InChIKey: YWQAJHJAGJMEQC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269438
• PubChem CID: 7096465

CALCULATED PROPERTIES

• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.908408
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4949546
• LogD (pH = 7.4): 2.4950309
• Log P: 2.495033
• Molar Refractivity: 117.8831 cm^3
• Polarizability: 47.44945 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds