2-cyclopentanecarbonyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 186780
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)C1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)C1CCCC1
• InChI: InChI=1S/C17H20N2O/c20-17(12-5-1-2-6-12)19-10-9-16-14(11-19)13-7-3-4-8-15(13)18-16/h3-4,7-8,12,18H,1-2,5-6,9-11H2
• InChIKey: YQYNLZQZYYKPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentanecarbonyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-cyclopentanecarbonyl-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164242690
• PubChem CID: 588852

CALCULATED PROPERTIES

• Acid pKa: 15.514251
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6404195
• LogD (pH = 7.4): 2.6404207
• Log P: 2.6404207
• Molar Refractivity: 79.8571 cm^3
• Polarizability: 31.882748 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds