1-(4-methoxyphenyl)-N-(2-methylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 208889
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(C)C
• InChI: InChI=1S/C23H23N3O2/c1-14(2)13-24-23(27)20-12-18-17-6-4-5-7-19(17)25-22(18)21(26-20)15-8-10-16(28-3)11-9-15/h4-12,14,25H,13H2,1-3H3,(H,24,27)
• InChIKey: FQVHLWVRHAUTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-N-(2-methylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(4-methoxyphenyl)-N-(2-methylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164264799
• PubChem CID: 5582490

CALCULATED PROPERTIES

• Acid pKa: 12.412972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.453081
• LogD (pH = 7.4): 4.453084
• Log P: 4.4530873
• Molar Refractivity: 109.89 cm^3
• Polarizability: 45.956253 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds