(7-chloro-3-methyl-1H-indol-2-yl)methanol

• ChemBase ID: 58122
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: c1cc(c2[nH]c(c(c2c1)C)CO)Cl
• Canonical SMILES: OCc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C10H10ClNO/c1-6-7-3-2-4-8(11)10(7)12-9(6)5-13/h2-4,12-13H,5H2,1H3
• InChIKey: SJQGCQXWFRBYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-chloro-3-methyl-1H-indol-2-yl)methanol
• IUPAC Traditional name: (7-chloro-3-methyl-1H-indol-2-yl)methanol
• Synonyms: (7-Chloro-3-methyl-1H-indol-2-yl)methanol

Database IDs

• MDL Number: MFCD15146413
• PubChem SID: 162062885
• PubChem CID: 12979374

CALCULATED PROPERTIES

• Acid pKa: 14.696685
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3421252
• LogD (pH = 7.4): 2.3421252
• Log P: 2.3421252
• Molar Refractivity: 53.6839 cm^3
• Polarizability: 21.632502 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false