ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

• ChemBase ID: 54780
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1([nH]c2c(c1C)CCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)CCCC2
• InChI: InChI=1S/C12H17NO2/c1-3-15-12(14)11-8(2)9-6-4-5-7-10(9)13-11/h13H,3-7H2,1-2H3
• InChIKey: VBUIMFUYPUPWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
• Synonyms: Ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

Database IDs

• CAS Number: 37945-37-2
• MDL Number: MFCD00817001
• PubChem SID: 162059543
• PubChem CID: 610086

CALCULATED PROPERTIES

• Acid pKa: 14.698938
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0631852
• LogD (pH = 7.4): 3.0631852
• Log P: 3.0631852
• Molar Refractivity: 60.0231 cm^3
• Polarizability: 22.549255 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false