ethyl 5-chloro-1,3-dimethyl-1H-indole-2-carboxylate

• ChemBase ID: 36088
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: n1(c(c(C)c2c1ccc(c2)Cl)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)c2c(n1C)ccc(c2)Cl
• InChI: InChI=1S/C13H14ClNO2/c1-4-17-13(16)12-8(2)10-7-9(14)5-6-11(10)15(12)3/h5-7H,4H2,1-3H3
• InChIKey: KBTADIMUUPPIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1,3-dimethyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1,3-dimethylindole-2-carboxylate
• Synonyms: Ethyl 5-chloro-1,3-dimethyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD12027494
• PubChem SID: 160999395
• PubChem CID: 25219880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.693436
• LogD (pH = 7.4): 3.693436
• Log P: 3.693436
• Molar Refractivity: 68.5386 cm^3
• Polarizability: 27.188465 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false