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

• ChemBase ID: 209390
• Molecular Formular: C27H27N3O3
• Molecular Mass: 441.52158
• Monoisotopic Mass: 441.20524174
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NC1CCCCCCC1
• InChI: InChI=1S/C27H27N3O3/c31-27(28-18-8-4-2-1-3-5-9-18)22-15-20-19-10-6-7-11-21(19)29-26(20)25(30-22)17-12-13-23-24(14-17)33-16-32-23/h6-7,10-15,18,29H,1-5,8-9,16H2,(H,28,31)
• InChIKey: ARKOISPBGUATRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265300
• PubChem CID: 5578480

CALCULATED PROPERTIES

• Acid pKa: 12.374863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.678092
• LogD (pH = 7.4): 5.678093
• Log P: 5.678097
• Molar Refractivity: 125.6657 cm^3
• Polarizability: 52.47984 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds