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

• ChemBase ID: 210811
• Molecular Formular: C22H17N3O3
• Molecular Mass: 371.38868
• Monoisotopic Mass: 371.12699142
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NC1CC1
• InChI: InChI=1S/C22H17N3O3/c26-22(23-13-6-7-13)17-10-15-14-3-1-2-4-16(14)24-21(15)20(25-17)12-5-8-18-19(9-12)28-11-27-18/h1-5,8-10,13,24H,6-7,11H2,(H,23,26)
• InChIKey: HLCMIJBIXVOKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266721
• PubChem CID: 5580222

CALCULATED PROPERTIES

• Acid pKa: 12.374862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4552486
• LogD (pH = 7.4): 3.4552495
• Log P: 3.4552536
• Molar Refractivity: 102.6607 cm^3
• Polarizability: 43.246944 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds