2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate

• ChemBase ID: 182196
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)OCCCl)C
• Canonical SMILES: ClCCOC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C14H17ClN2O2/c1-10(17-14(18)19-7-6-15)8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16H,6-8H2,1H3,(H,17,18)
• InChIKey: YXUIWPHGOSIKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate
• IUPAC Traditional name: 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate

Database IDs

• PubChem SID: 164238106
• PubChem CID: 2827474

CALCULATED PROPERTIES

• Acid pKa: 14.253993
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.00564
• LogD (pH = 7.4): 3.00564
• Log P: 3.00564
• Molar Refractivity: 75.2024 cm^3
• Polarizability: 30.290655 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds