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

• ChemBase ID: 201162
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: n1(c(=O)c2c(nc1/C=C/c1c[nH]c3c1cccc3)cccc2)CCCO
• Canonical SMILES: OCCCn1c(/C=C/c2c[nH]c3c2cccc3)nc2c(c1=O)cccc2
• InChI: InChI=1S/C21H19N3O2/c25-13-5-12-24-20(23-19-9-4-2-7-17(19)21(24)26)11-10-15-14-22-18-8-3-1-6-16(15)18/h1-4,6-11,14,22,25H,5,12-13H2/b11-10+
• InChIKey: PXZLHENVMRQADN-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257072
• PubChem CID: 16399793

CALCULATED PROPERTIES

• Acid pKa: 15.756389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8233352
• LogD (pH = 7.4): 2.8251452
• Log P: 2.8251684
• Molar Refractivity: 104.947 cm^3
• Polarizability: 39.45347 Å^3
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds