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

• ChemBase ID: 225082
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CCNC(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O3/c1-29-20-8-4-7-19-17(20)9-12-25(19)14-11-23-21(27)10-13-26-15-24-18-6-3-2-5-16(18)22(26)28/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,27)
• InChIKey: MSHPGASCHJDCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280992
• PubChem CID: 56723663

CALCULATED PROPERTIES

• Acid pKa: 15.331948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0442305
• LogD (pH = 7.4): 2.0466046
• Log P: 2.046635
• Molar Refractivity: 111.8344 cm^3
• Polarizability: 42.709564 Å^3
• Polar Surface Area: 75.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds