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

• ChemBase ID: 209781
• Molecular Formular: C27H19N3O5
• Molecular Mass: 465.45686
• Monoisotopic Mass: 465.13247072
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H19N3O5/c31-27(28-12-15-5-7-21-23(9-15)34-13-32-21)20-11-18-17-3-1-2-4-19(17)29-26(18)25(30-20)16-6-8-22-24(10-16)35-14-33-22/h1-11,29H,12-14H2,(H,28,31)
• InChIKey: VAOQWVWSEGNWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265691
• PubChem CID: 5578745

CALCULATED PROPERTIES

• Acid pKa: 12.373931
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.3373904
• LogD (pH = 7.4): 4.3373914
• Log P: 4.3373957
• Molar Refractivity: 125.829 cm^3
• Polarizability: 52.313583 Å^3
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds