2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 218101
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1c(=O)[nH]c2c(c1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O3/c25-18(21-10-9-13-11-22-16-7-3-1-5-14(13)16)12-24-19(26)15-6-2-4-8-17(15)23-20(24)27/h1-8,11,22H,9-10,12H2,(H,21,25)(H,23,27)
• InChIKey: SBVFEDZYNKXRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164274011
• PubChem CID: 4278293

CALCULATED PROPERTIES

• Acid pKa: 11.389376
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6272361
• LogD (pH = 7.4): 2.6271944
• Log P: 2.6272366
• Molar Refractivity: 101.9304 cm^3
• Polarizability: 38.835407 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds