3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 205398
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2[nH]c(=O)n(c(=O)c2cc1OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O4/c1-26-17-9-14-16(10-18(17)27-2)22-20(25)23(19(14)24)8-7-12-11-21-15-6-4-3-5-13(12)15/h3-6,9-11,21H,7-8H2,1-2H3,(H,22,25)
• InChIKey: VPGVRQMXYOJKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione

Database IDs

• PubChem SID: 164261308
• PubChem CID: 1772965

CALCULATED PROPERTIES

• Acid pKa: 11.445369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.417177
• LogD (pH = 7.4): 3.4171402
• Log P: 3.4171774
• Molar Refractivity: 102.0533 cm^3
• Polarizability: 38.981544 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds