3-(2-methyl-1H-indol-1-yl)propan-1-ol

• ChemBase ID: 31259
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: n1(c(cc2c1cccc2)C)CCCO
• Canonical SMILES: OCCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C12H15NO/c1-10-9-11-5-2-3-6-12(11)13(10)7-4-8-14/h2-3,5-6,9,14H,4,7-8H2,1H3
• InChIKey: ZBMAYJADIOXKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-indol-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(2-methylindol-1-yl)propan-1-ol
• Synonyms: 3-(2-Methyl-indol-1-yl)-propan-1-ol

Database IDs

• MDL Number: MFCD11049513
• PubChem SID: 160994566
• PubChem CID: 25803425

CALCULATED PROPERTIES

• Acid pKa: 15.92314
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8651029
• LogD (pH = 7.4): 1.8651029
• Log P: 1.8651029
• Molar Refractivity: 58.3486 cm^3
• Polarizability: 23.411749 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false