2-[(E)-2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 180707
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)/C=C/c1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c(/C=C/c1nc3ccccc3c(=O)[nH]1)c(n2C)C
• InChI: InChI=1S/C21H19N3O2/c1-13-15(17-12-14(26-3)8-10-19(17)24(13)2)9-11-20-22-18-7-5-4-6-16(18)21(25)23-20/h4-12H,1-3H3,(H,22,23,25)/b11-9+
• InChIKey: ASODXVJKFUNORO-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(E)-2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3H-quinazolin-4-one

Database IDs

• PubChem SID: 164236617
• PubChem CID: 5336390

CALCULATED PROPERTIES

• Acid pKa: 9.95372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4937668
• LogD (pH = 7.4): 3.4962142
• Log P: 3.4972005
• Molar Refractivity: 105.4022 cm^3
• Polarizability: 39.34654 Å^3
• Polar Surface Area: 55.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds