(3,7-dimethyl-1H-indol-2-yl)methanol

• ChemBase ID: 58124
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c1cc(c2[nH]c(c(c2c1)C)CO)C
• Canonical SMILES: OCc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C11H13NO/c1-7-4-3-5-9-8(2)10(6-13)12-11(7)9/h3-5,12-13H,6H2,1-2H3
• InChIKey: SCUOUCJBZPYSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,7-dimethyl-1H-indol-2-yl)methanol
• IUPAC Traditional name: (3,7-dimethyl-1H-indol-2-yl)methanol
• Synonyms: (3,7-Dimethyl-1H-indol-2-yl)methanol

Database IDs

• MDL Number: MFCD15146414
• PubChem SID: 162062887
• PubChem CID: 12979373

CALCULATED PROPERTIES

• Acid pKa: 14.827677
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.251502
• LogD (pH = 7.4): 2.251502
• Log P: 2.251502
• Molar Refractivity: 53.9203 cm^3
• Polarizability: 21.566017 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