3-(1H-imidazol-1-ylmethyl)-1H-indole

• ChemBase ID: 184013
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: c1(c[nH]c2c1cccc2)Cn1cncc1
• Canonical SMILES: c1ccc2c(c1)c(c[nH]2)Cn1cncc1
• InChI: InChI=1S/C12H11N3/c1-2-4-12-11(3-1)10(7-14-12)8-15-6-5-13-9-15/h1-7,9,14H,8H2
• InChIKey: FRADTKAUXQUOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1H-indole
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1H-indole

Database IDs

• PubChem SID: 164239923
• PubChem CID: 792486

CALCULATED PROPERTIES

• Acid pKa: 16.893415
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3735869
• LogD (pH = 7.4): 1.8381872
• Log P: 1.901687
• Molar Refractivity: 59.6086 cm^3
• Polarizability: 23.750404 Å^3
• Polar Surface Area: 33.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds