3-(1H-indol-2-yl)phenol

• ChemBase ID: 73550
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: [nH]1c(cc2ccccc12)c1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C14H11NO/c16-12-6-3-5-10(8-12)14-9-11-4-1-2-7-13(11)15-14/h1-9,15-16H
• InChIKey: NEHVUPZZAIICMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-2-yl)phenol
• IUPAC Traditional name: 3-(1H-indol-2-yl)phenol
• Synonyms: 3-(1H-Indol-2-yl)phenol; 2-(3-Hydroxyphenyl)-1H-indole

Database IDs

• CAS Number: 40756-70-5
• MDL Number: MFCD06245426
• PubChem SID: 162038469
• PubChem CID: 2771736

CALCULATED PROPERTIES

• Acid pKa: 9.745956
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3356445
• LogD (pH = 7.4): 3.3337271
• Log P: 3.335669
• Molar Refractivity: 64.1391 cm^3
• Polarizability: 27.271763 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive