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

• ChemBase ID: 58123
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: c1(ccc2[nH]c(c(c2c1)C)CO)Cl
• Canonical SMILES: OCc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C10H10ClNO/c1-6-8-4-7(11)2-3-9(8)12-10(6)5-13/h2-4,12-13H,5H2,1H3
• InChIKey: QVGOHWPJESAKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-3-methyl-1H-indol-2-yl)methanol
• IUPAC Traditional name: (5-chloro-3-methyl-1H-indol-2-yl)methanol
• Synonyms: (5-Chloro-3-methyl-1H-indol-2-yl)methanol

Database IDs

• CAS Number: 77373-72-9
• MDL Number: MFCD08691931
• PubChem SID: 162062886
• PubChem CID: 3342383

CALCULATED PROPERTIES

• Acid pKa: 14.77618
• 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: 21.613136 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