(4aS,9bR)-N,2,8-trimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carboxamide

• ChemBase ID: 186850
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)NC
• Canonical SMILES: CNC(=O)N1[C@H]2CCN(C[C@H]2c2c1ccc(c2)C)C
• InChI: InChI=1S/C15H21N3O/c1-10-4-5-13-11(8-10)12-9-17(3)7-6-14(12)18(13)15(19)16-2/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,16,19)/t12-,14-/m0/s1
• InChIKey: ZLLYQMRMDBRZGG-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,9bR)-N,2,8-trimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carboxamide
• IUPAC Traditional name: (4aS,9bR)-N,2,8-trimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indole-5-carboxamide

Database IDs

• PubChem SID: 164242760
• PubChem CID: 6546302

CALCULATED PROPERTIES

• Acid pKa: 15.71183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5278356
• LogD (pH = 7.4): 0.245844
• Log P: 1.145262
• Molar Refractivity: 76.556 cm^3
• Polarizability: 29.22007 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds