tert-butyl N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]carbamate

• ChemBase ID: 262348
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1c2c(C(C1)CCNC(=O)OC(C)(C)C)cccc2
• Canonical SMILES: O=C(OC(C)(C)C)NCCC1CNc2c1cccc2
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)16-9-8-11-10-17-13-7-5-4-6-12(11)13/h4-7,11,17H,8-10H2,1-3H3,(H,16,18)
• InChIKey: ZEQWYBCGYJDKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]carbamate
• Synonyms: tert-butyl N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD09934681
• PubChem SID: 164318258
• PubChem CID: 394091

CALCULATED PROPERTIES

• Acid pKa: 15.928695
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2338228
• LogD (pH = 7.4): 2.2438614
• Log P: 2.243991
• Molar Refractivity: 77.0932 cm^3
• Polarizability: 29.210648 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.68

Product Information

• Purity: 95%