3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 218129
• Molecular Formular: C19H16ClN3O
• Molecular Mass: 337.80284
• Monoisotopic Mass: 337.09818983
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CCn1c(C)nc3c(c1=O)cccc3)c[nH]2
• InChI: InChI=1S/C19H16ClN3O/c1-12-22-18-5-3-2-4-15(18)19(24)23(12)9-8-13-11-21-17-7-6-14(20)10-16(13)17/h2-7,10-11,21H,8-9H2,1H3
• InChIKey: LMSKQFZPGYWUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-methylquinazolin-4-one

Database IDs

• PubChem SID: 164274039
• PubChem CID: 16408107

CALCULATED PROPERTIES

• Log P: 3.7130575
• Molar Refractivity: 97.5455 cm^3
• Polarizability: 37.16319 Å^3
• Polar Surface Area: 48.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.040413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7098696
• LogD (pH = 7.4): 3.7130172

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds