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

• ChemBase ID: 181403
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: N1(C2C(c3c1ccc(c3)C)CN(CC2)C)C(=O)N
• Canonical SMILES: CN1CCC2C(C1)c1cc(C)ccc1N2C(=O)N
• InChI: InChI=1S/C14H19N3O/c1-9-3-4-12-10(7-9)11-8-16(2)6-5-13(11)17(12)14(15)18/h3-4,7,11,13H,5-6,8H2,1-2H3,(H2,15,18)
• InChIKey: RODFWRRWTVZHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237313
• PubChem CID: 4271691

CALCULATED PROPERTIES

• Acid pKa: 16.054968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7518042
• LogD (pH = 7.4): 0.021867758
• Log P: 0.921586
• Molar Refractivity: 71.6593 cm^3
• Polarizability: 27.377802 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds