N-cyclopropyl-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 210834
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c12c(nc(C(=O)NC3CC3)cc1c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CC1)OC
• InChI: InChI=1S/C23H21N3O3/c1-28-14-9-10-20(29-2)17(11-14)22-21-16(15-5-3-4-6-18(15)25-21)12-19(26-22)23(27)24-13-7-8-13/h3-6,9-13,25H,7-8H2,1-2H3,(H,24,27)
• InChIKey: IHDJLDQJSYJMRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164266744
• PubChem CID: 5580239

CALCULATED PROPERTIES

• Acid pKa: 12.162189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5166767
• LogD (pH = 7.4): 3.516671
• Log P: 3.5166776
• Molar Refractivity: 109.8202 cm^3
• Polarizability: 45.842278 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds