N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]ethanediamide

• ChemBase ID: 220892
• Molecular Formular: C16H15N5O4
• Molecular Mass: 341.3214
• Monoisotopic Mass: 341.11240399
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H15N5O4/c22-13-12(8-19-16(25)21-13)20-15(24)14(23)17-6-5-9-7-18-11-4-2-1-3-10(9)11/h1-4,7-8,18H,5-6H2,(H,17,23)(H,20,24)(H2,19,21,22,25)
• InChIKey: BRFKINUJOAZUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]ethanediamide
• IUPAC Traditional name: N-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]ethanediamide

Database IDs

• PubChem SID: 164276802
• PubChem CID: 42506978

CALCULATED PROPERTIES

• Acid pKa: 9.002644
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): -0.43236065
• LogD (pH = 7.4): -0.4428095
• Log P: -0.43222573
• Molar Refractivity: 88.0059 cm^3
• Polarizability: 34.170498 Å^3
• Polar Surface Area: 132.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds