3,3-dimethyl-6-propyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-1-one

• ChemBase ID: 184491
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: c12c3c(nc(c1c1c([nH]2)cccc1)CCC)CC(CC3=O)(C)C
• Canonical SMILES: CCCc1nc2CC(C)(C)CC(=O)c2c2c1c1ccccc1[nH]2
• InChI: InChI=1S/C20H22N2O/c1-4-7-14-17-12-8-5-6-9-13(12)22-19(17)18-15(21-14)10-20(2,3)11-16(18)23/h5-6,8-9,22H,4,7,10-11H2,1-3H3
• InChIKey: LKMTXNPWZWZNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-6-propyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-1-one
• IUPAC Traditional name: 3,3-dimethyl-6-propyl-2H,4H,11H-indolo[3,2-c]quinolin-1-one

Database IDs

• PubChem SID: 164240401
• PubChem CID: 5420888

CALCULATED PROPERTIES

• Acid pKa: 11.772719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5738418
• LogD (pH = 7.4): 3.7859316
• Log P: 3.918549
• Molar Refractivity: 92.0033 cm^3
• Polarizability: 38.083008 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds