tert-butyl N-[2-(2-methyl-1H-indol-1-yl)ethyl]carbamate

• ChemBase ID: 115669
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C16H22N2O2/c1-12-11-13-7-5-6-8-14(13)18(12)10-9-17-15(19)20-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,17,19)
• InChIKey: NOKHLTYPCYVZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(2-methyl-1H-indol-1-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(2-methylindol-1-yl)ethyl]carbamate
• Synonyms: tert-Butyl 2-(2-methyl-1H-indol-1-yl)ethylcarbamate

Database IDs

• MDL Number: MFCD16652903
• PubChem SID: 162100806
• PubChem CID: 33678065

CALCULATED PROPERTIES

• Acid pKa: 15.322317
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1903589
• LogD (pH = 7.4): 3.1903589
• Log P: 3.1903589
• Molar Refractivity: 80.0137 cm^3
• Polarizability: 32.097248 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.71

Product Information

• Purity: 95+%