ethyl [(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)carbamoyl]formate

• ChemBase ID: 219881
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(c(NC(=O)C(=O)OCC)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c1-2-28-21(27)20(26)24-18-10-6-4-8-16(18)19(25)22-12-11-14-13-23-17-9-5-3-7-15(14)17/h3-10,13,23H,2,11-12H2,1H3,(H,22,25)(H,24,26)
• InChIKey: QQJDNBPRPBHUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)carbamoyl]formate

Database IDs

• PubChem SID: 164275791
• PubChem CID: 17571757

CALCULATED PROPERTIES

• Acid pKa: 9.996743
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7427852
• LogD (pH = 7.4): 3.7417555
• Log P: 3.7427983
• Molar Refractivity: 106.6628 cm^3
• Polarizability: 40.963177 Å^3
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds