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

• ChemBase ID: 199899
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: n1(c(=O)c2c(nc1/C=C/c1c(n(c3c1cccc3)C)C)cccc2)CCCO
• Canonical SMILES: OCCCn1c(/C=C/c2c(C)n(c3c2cccc3)C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C23H23N3O2/c1-16-17(18-8-4-6-11-21(18)25(16)2)12-13-22-24-20-10-5-3-9-19(20)23(28)26(22)14-7-15-27/h3-6,8-13,27H,7,14-15H2,1-2H3/b13-12+
• InChIKey: ZSNNQZORVQXSBB-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255809
• PubChem CID: 5922317

CALCULATED PROPERTIES

• Log P: 3.2484057
• Molar Refractivity: 114.9934 cm^3
• Polarizability: 42.9799 Å^3
• Polar Surface Area: 57.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.931704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2465835
• LogD (pH = 7.4): 3.2483826

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds