methyl 5-chloro-1-methyl-1H-indole-2-carboxylate

• ChemBase ID: 36102
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1c(ccc2n(c(cc12)C(=O)OC)C)Cl
• Canonical SMILES: COC(=O)c1cc2c(n1C)ccc(c2)Cl
• InChI: InChI=1S/C11H10ClNO2/c1-13-9-4-3-8(12)5-7(9)6-10(13)11(14)15-2/h3-6H,1-2H3
• InChIKey: YPVSROYNLULNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-1-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-1-methylindole-2-carboxylate
• Synonyms: Methyl 5-chloro-1-methyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD07364578
• PubChem SID: 160999409
• PubChem CID: 4777715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8232067
• LogD (pH = 7.4): 2.8232067
• Log P: 2.8232067
• Molar Refractivity: 58.7488 cm^3
• Polarizability: 23.583645 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false