3-(3,4-dimethoxyphenyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbonitrile

• ChemBase ID: 182135
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: N1C2C(CC(c3cc(c(cc3)OC)OC)(C#N)CC2)c2c1cccc2
• Canonical SMILES: N#CC1(CCC2C(C1)c1ccccc1N2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H22N2O2/c1-24-19-8-7-14(11-20(19)25-2)21(13-22)10-9-18-16(12-21)15-5-3-4-6-17(15)23-18/h3-8,11,16,18,23H,9-10,12H2,1-2H3
• InChIKey: TXVHHNWPXMIHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbonitrile
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1,2,4,4a,9,9a-hexahydrocarbazole-3-carbonitrile

Database IDs

• PubChem SID: 164238045
• PubChem CID: 4422276

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4140208
• LogD (pH = 7.4): 3.4258418
• Log P: 3.4259946
• Molar Refractivity: 98.5162 cm^3
• Polarizability: 37.36949 Å^3
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds