tert-butyl N-(1H-indol-3-yl)carbamate

• ChemBase ID: 57634
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c1c2c(ccc1)[nH]cc2NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-11-8-14-10-7-5-4-6-9(10)11/h4-8,14H,1-3H3,(H,15,16)
• InChIKey: YIFUEEQYEIDYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1H-indol-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1H-indol-3-yl)carbamate
• Synonyms: tert-Butyl 1H-indol-3-ylcarbamate

Database IDs

• MDL Number: MFCD13248702
• PubChem SID: 162062397
• PubChem CID: 46318263

CALCULATED PROPERTIES

• Acid pKa: 12.299328
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9829688
• LogD (pH = 7.4): 2.9829638
• Log P: 2.982969
• Molar Refractivity: 67.4367 cm^3
• Polarizability: 26.634373 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false