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

• ChemBase ID: 204201
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)NC(c1ccccc1)C)c2)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O/c1-13(15-8-4-3-5-9-15)23-21(25)19-12-17-16-10-6-7-11-18(16)24-20(17)14(2)22-19/h3-13,24H,1-2H3,(H,23,25)
• InChIKey: CFUQAFSVAQDAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260111
• PubChem CID: 6292271

CALCULATED PROPERTIES

• Acid pKa: 12.914405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6057184
• LogD (pH = 7.4): 3.605796
• Log P: 3.6057982
• Molar Refractivity: 98.5413 cm^3
• Polarizability: 40.132652 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds