2-(2H-1,3-benzodioxole-5-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 220757
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc3c(OCO3)cc2)C1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H16N2O3/c22-19(12-5-6-17-18(9-12)24-11-23-17)21-8-7-16-14(10-21)13-3-1-2-4-15(13)20-16/h1-6,9,20H,7-8,10-11H2
• InChIKey: IULMEGXZZFTQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxole-5-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxole-5-carbonyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164276667
• PubChem CID: 4838381

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4488947
• LogD (pH = 7.4): 2.448895
• Log P: 2.448895
• Molar Refractivity: 89.6933 cm^3
• Polarizability: 35.20785 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds