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

• ChemBase ID: 220710
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H23N5O3/c29-21(24-11-9-16-13-26-19-7-3-1-5-17(16)19)10-12-25-22(30)14-28-15-27-20-8-4-2-6-18(20)23(28)31/h1-8,13,15,26H,9-12,14H2,(H,24,29)(H,25,30)
• InChIKey: BTXSGDCCZFSVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276620
• PubChem CID: 42506727

CALCULATED PROPERTIES

• Acid pKa: 14.882728
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0856229
• LogD (pH = 7.4): 1.0867461
• Log P: 1.0867604
• Molar Refractivity: 118.5566 cm^3
• Polarizability: 45.080734 Å^3
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds