methyl N-[2-(1H-indol-3-yl)ethyl]carbamate

• ChemBase ID: 198920
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)OC
• Canonical SMILES: COC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H14N2O2/c1-16-12(15)13-7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)
• InChIKey: HCBAFFNXFPNJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254830
• PubChem CID: 846386

CALCULATED PROPERTIES

• Acid pKa: 15.64394
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9245752
• LogD (pH = 7.4): 1.9245752
• Log P: 1.9245752
• Molar Refractivity: 61.4403 cm^3
• Polarizability: 24.797783 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds