ethyl 4-chloro-5-formyl-3-methyl-6,7-dihydro-1H-indole-2-carboxylate

• ChemBase ID: 13908
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: c12c([nH]c(c1C)C(=O)OCC)CCC(=C2Cl)C=O
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)C(=C(CC2)C=O)Cl
• InChI: InChI=1S/C13H14ClNO3/c1-3-18-13(17)12-7(2)10-9(15-12)5-4-8(6-16)11(10)14/h6,15H,3-5H2,1-2H3
• InChIKey: DIVVAQYRKSZEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5-formyl-3-methyl-6,7-dihydro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5-formyl-3-methyl-6,7-dihydro-1H-indole-2-carboxylate
• Synonyms: 4-Chloro-5-formyl-3-methyl-6,7-dihydro-1H-indole-2-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD00441893
• PubChem SID: 160977215
• PubChem CID: 785373

CALCULATED PROPERTIES

• Acid pKa: 12.541791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2144642
• LogD (pH = 7.4): 2.2144616
• Log P: 2.2144642
• Molar Refractivity: 70.9297 cm^3
• Polarizability: 26.259346 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false