3,3-dimethyl-6-(propan-2-yl)-1H,2H,3H,4H,7H-indolo[2,3-c]quinolin-1-one

• ChemBase ID: 185027
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: c12c(c3c(nc2C(C)C)CC(CC3=O)(C)C)c2c([nH]1)cccc2
• Canonical SMILES: CC(c1nc2CC(C)(C)CC(=O)c2c2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C20H22N2O/c1-11(2)18-19-16(12-7-5-6-8-13(12)21-19)17-14(22-18)9-20(3,4)10-15(17)23/h5-8,11,21H,9-10H2,1-4H3
• InChIKey: UZVVRCOBTVFFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-6-(propan-2-yl)-1H,2H,3H,4H,7H-indolo[2,3-c]quinolin-1-one
• IUPAC Traditional name: 6-isopropyl-3,3-dimethyl-2H,4H,7H-indolo[2,3-c]quinolin-1-one

Database IDs

• PubChem SID: 164240937
• PubChem CID: 5340236

CALCULATED PROPERTIES

• Acid pKa: 12.633828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0087123
• LogD (pH = 7.4): 4.0168595
• Log P: 4.016967
• Molar Refractivity: 91.9768 cm^3
• Polarizability: 38.08655 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds