10,10-dimethyl-9-[(E)-N-phenylcarboximidoyl]-6H,7H,8H,10H-pyrido[1,2-a]indol-7-ol

• ChemBase ID: 210673
• Molecular Formular: C21H22N2O
• Molecular Mass: 318.41218
• Monoisotopic Mass: 318.17321333
• SMILES: C12=C(/C=N/c3ccccc3)CC(CN1c1c(C2(C)C)cccc1)O
• Canonical SMILES: OC1CC(=C2N(C1)c1ccccc1C2(C)C)/C=N/c1ccccc1
• InChI: InChI=1S/C21H22N2O/c1-21(2)18-10-6-7-11-19(18)23-14-17(24)12-15(20(21)23)13-22-16-8-4-3-5-9-16/h3-11,13,17,24H,12,14H2,1-2H3/b22-13+
• InChIKey: GMZNFWJACWWJFX-LPYMAVHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10-dimethyl-9-[(E)-N-phenylcarboximidoyl]-6H,7H,8H,10H-pyrido[1,2-a]indol-7-ol
• IUPAC Traditional name: 10,10-dimethyl-9-[(E)-N-phenylcarboximidoyl]-6H,7H,8H-pyrido[1,2-a]indol-7-ol

Database IDs

• PubChem SID: 164266583
• PubChem CID: 4836921

CALCULATED PROPERTIES

• Acid pKa: 14.779097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2041538
• LogD (pH = 7.4): 3.7886214
• Log P: 3.805321
• Molar Refractivity: 101.1524 cm^3
• Polarizability: 37.287792 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds