N-butyl-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carboxamide

• ChemBase ID: 183892
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: N1(C2C(c3c1ccc(c3)C)CN(CC2)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)N1c2ccc(cc2C2C1CCN(C2)C)C
• InChI: InChI=1S/C18H27N3O/c1-4-5-9-19-18(22)21-16-7-6-13(2)11-14(16)15-12-20(3)10-8-17(15)21/h6-7,11,15,17H,4-5,8-10,12H2,1-3H3,(H,19,22)
• InChIKey: VFXQBSPHOLZSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carboxamide
• IUPAC Traditional name: N-butyl-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indole-5-carboxamide

Database IDs

• PubChem SID: 164239802
• PubChem CID: 2838439

CALCULATED PROPERTIES

• Acid pKa: 15.617741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20390433
• LogD (pH = 7.4): 1.5697762
• Log P: 2.469161
• Molar Refractivity: 90.4296 cm^3
• Polarizability: 34.749737 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds