2-methylpropyl N-[(1S)-2-(1H-indol-3-yl)-1-[(4-methoxyphenyl)carbamoyl]ethyl]carbamate

• ChemBase ID: 188562
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(cc1)OC)NC(=O)OCC(C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCC(C)C
• InChI: InChI=1S/C23H27N3O4/c1-15(2)14-30-23(28)26-21(12-16-13-24-20-7-5-4-6-19(16)20)22(27)25-17-8-10-18(29-3)11-9-17/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
• InChIKey: YOWVXCQXPZPQKH-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl N-[(1S)-2-(1H-indol-3-yl)-1-[(4-methoxyphenyl)carbamoyl]ethyl]carbamate
• IUPAC Traditional name: 2-methylpropyl N-[(1S)-2-(1H-indol-3-yl)-1-[(4-methoxyphenyl)carbamoyl]ethyl]carbamate

Database IDs

• PubChem SID: 164244472
• PubChem CID: 1781210

CALCULATED PROPERTIES

• Acid pKa: 13.248526
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.1354485
• LogD (pH = 7.4): 4.135448
• Log P: 4.1354485
• Molar Refractivity: 115.7549 cm^3
• Polarizability: 45.467777 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds