tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate

• ChemBase ID: 58648
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: c1(ccc2c(c1)c(c[nH]2)CCNC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)OC(C)(C)C)c[nH]2
• InChI: InChI=1S/C16H22N2O3/c1-16(2,3)21-15(19)17-8-7-11-10-18-14-6-5-12(20-4)9-13(11)14/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19)
• InChIKey: WAHZSIBAJJNUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
• Synonyms: tert-Butyl [2-(5-methoxy-1H-indol-3-yl)ethyl]-carbamate

Database IDs

• MDL Number: MFCD16618415
• PubChem SID: 162063411
• PubChem CID: 21258552

CALCULATED PROPERTIES

• Acid pKa: 15.482599
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8208635
• LogD (pH = 7.4): 2.8208635
• Log P: 2.8208635
• Molar Refractivity: 81.7091 cm^3
• Polarizability: 32.83561 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false