N-[(4-methoxyphenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 207238
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O2/c1-13-20-17(16-5-3-4-6-18(16)24-20)11-19(23-13)21(25)22-12-14-7-9-15(26-2)10-8-14/h3-11,24H,12H2,1-2H3,(H,22,25)
• InChIKey: FBZSPAIOVDOIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164263148
• PubChem CID: 5576948

CALCULATED PROPERTIES

• Acid pKa: 12.916311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.031471
• LogD (pH = 7.4): 3.0315497
• Log P: 3.031552
• Molar Refractivity: 100.5857 cm^3
• Polarizability: 40.757088 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds