4-(1H-indol-1-yl)butan-1-ol

• ChemBase ID: 86833
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: n1(ccc2ccccc12)CCCCO
• Canonical SMILES: OCCCCn1ccc2c1cccc2
• InChI: InChI=1S/C12H15NO/c14-10-4-3-8-13-9-7-11-5-1-2-6-12(11)13/h1-2,5-7,9,14H,3-4,8,10H2
• InChIKey: VHLFUSYZVNXKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-1-yl)butan-1-ol
• IUPAC Traditional name: 4-(indol-1-yl)butan-1-ol
• Synonyms: 4-(1H-Indol-1-yl)butan-1-ol; 1-(4-Hydroxybut-1-yl)-1H-indole

Database IDs

• MDL Number: MFCD02180853
• PubChem SID: 162073949
• PubChem CID: 3599769

CALCULATED PROPERTIES

• Acid pKa: 15.972024
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1829042
• LogD (pH = 7.4): 2.1829042
• Log P: 2.1829042
• Molar Refractivity: 57.8435 cm^3
• Polarizability: 23.49554 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold/Store under Argon