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

• ChemBase ID: 208538
• Molecular Formular: C22H19N3O2
• Molecular Mass: 357.40516
• Monoisotopic Mass: 357.14772686
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CC1
• InChI: InChI=1S/C22H19N3O2/c1-27-15-10-6-13(7-11-15)20-21-17(16-4-2-3-5-18(16)24-21)12-19(25-20)22(26)23-14-8-9-14/h2-7,10-12,14,24H,8-9H2,1H3,(H,23,26)
• InChIKey: GWIMPNUXNSZTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264448
• PubChem CID: 5578027

CALCULATED PROPERTIES

• Acid pKa: 12.410647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6743424
• LogD (pH = 7.4): 3.674345
• Log P: 3.6743488
• Molar Refractivity: 103.357 cm^3
• Polarizability: 43.363636 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