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

• ChemBase ID: 209987
• Molecular Formular: C24H21N3O3
• Molecular Mass: 399.44184
• Monoisotopic Mass: 399.15829155
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NC1CCCC1
• InChI: InChI=1S/C24H21N3O3/c28-24(25-15-5-1-2-6-15)19-12-17-16-7-3-4-8-18(16)26-23(17)22(27-19)14-9-10-20-21(11-14)30-13-29-20/h3-4,7-12,15,26H,1-2,5-6,13H2,(H,25,28)
• InChIKey: QIGXKMYHBJSPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265897
• PubChem CID: 5579062

CALCULATED PROPERTIES

• Acid pKa: 12.374863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3443856
• LogD (pH = 7.4): 4.344387
• Log P: 4.344391
• Molar Refractivity: 111.8627 cm^3
• Polarizability: 46.94 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