1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]decan-1-one hydrochloride

• ChemBase ID: 186987
• Molecular Formular: C23H37ClN2O
• Molecular Mass: 393.00568
• Monoisotopic Mass: 392.25944149
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CCCCCCCCC.Cl
• Canonical SMILES: CCCCCCCCCC(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C.Cl
• InChI: InChI=1S/C23H36N2O.ClH/c1-4-5-6-7-8-9-10-11-23(26)25-21-13-12-18(2)16-19(21)20-17-24(3)15-14-22(20)25;/h12-13,16,20,22H,4-11,14-15,17H2,1-3H3;1H/t20-,22-;/m0./s1
• InChIKey: RAHDGJHWCXZIMV-DTRWSJPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]decan-1-one hydrochloride
• IUPAC Traditional name: 1-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]decan-1-one hydrochloride

Database IDs

• PubChem SID: 164242897
• PubChem CID: 52993494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3649373
• LogD (pH = 7.4): 4.137515
• Log P: 5.067648
• Molar Refractivity: 109.8165 cm^3
• Polarizability: 42.850597 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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