N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 218042
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cn1cnc3c(c1=O)cccc3)c[nH]2
• InChI: InChI=1S/C21H20N4O3/c1-28-15-6-7-19-17(10-15)14(11-23-19)8-9-22-20(26)12-25-13-24-18-5-3-2-4-16(18)21(25)27/h2-7,10-11,13,23H,8-9,12H2,1H3,(H,22,26)
• InChIKey: ICIVVFYKPJXEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164273952
• PubChem CID: 16408024

CALCULATED PROPERTIES

• Acid pKa: 15.016714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7962222
• LogD (pH = 7.4): 1.7973453
• Log P: 1.7973597
• Molar Refractivity: 107.5169 cm^3
• Polarizability: 40.8629 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds