9,11-dimethyl-1-(4-methylphenyl)-3H,4H,5H-[1,4]diazepino[1,2-a]indol-4-ol hydrochloride

• ChemBase ID: 200073
• Molecular Formular: C21H23ClN2O
• Molecular Mass: 354.87312
• Monoisotopic Mass: 354.14989105
• SMILES: c12n(c3c(c1C)cc(cc3)C)CC(CN=C2c1ccc(cc1)C)O.Cl
• Canonical SMILES: Cc1ccc(cc1)C1=NCC(Cn2c1c(C)c1c2ccc(c1)C)O.Cl
• InChI: InChI=1S/C21H22N2O.ClH/c1-13-4-7-16(8-5-13)20-21-15(3)18-10-14(2)6-9-19(18)23(21)12-17(24)11-22-20;/h4-10,17,24H,11-12H2,1-3H3;1H
• InChIKey: ODIOTFOHDCUCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11-dimethyl-1-(4-methylphenyl)-3H,4H,5H-[1,4]diazepino[1,2-a]indol-4-ol hydrochloride
• IUPAC Traditional name: 9,11-dimethyl-1-(4-methylphenyl)-3H,4H,5H-[1,4]diazepino[1,2-a]indol-4-ol hydrochloride

Database IDs

• PubChem SID: 164255983
• PubChem CID: 52993874

CALCULATED PROPERTIES

• Acid pKa: 14.149134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0976796
• LogD (pH = 7.4): 4.6359625
• Log P: 4.64978
• Molar Refractivity: 98.5651 cm^3
• Polarizability: 38.365383 Å^3
• Polar Surface Area: 37.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds