methyl (4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carboxylate hydrochloride

• ChemBase ID: 187258
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)OC.Cl
• Canonical SMILES: COC(=O)N1[C@H]2CCN(C[C@H]2c2c1ccc(c2)C)C.Cl
• InChI: InChI=1S/C15H20N2O2.ClH/c1-10-4-5-13-11(8-10)12-9-16(2)7-6-14(12)17(13)15(18)19-3;/h4-5,8,12,14H,6-7,9H2,1-3H3;1H/t12-,14-;/m0./s1
• InChIKey: MFFIFHKIGLOVAQ-KYSPHBLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carboxylate hydrochloride
• IUPAC Traditional name: methyl (4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indole-5-carboxylate hydrochloride

Database IDs

• PubChem SID: 164243168
• PubChem CID: 52993510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.800388
• LogD (pH = 7.4): 0.9732461
• Log P: 1.8744227
• Molar Refractivity: 74.6062 cm^3
• Polarizability: 28.774683 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds