3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol

C18H14FN3O2 — CID 110453827

IUPAC3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol
SMILESOc1cccc(C(c2c[nH]c3ccc(F)cc23)n2ccnc2)c1O
InChIInChI=1S/C18H14FN3O2/c19-11-4-5-15-13(8-11)14(9-21-15)17(22-7-6-20-10-22)12-2-1-3-16(23)18(12)24/h1-10,17,21,23-24H
InChIKeyDQFVPKHZAWITSN-UHFFFAOYSA-N
MW323.33 g/mol
LogP3.55
Rot. Bonds3

About 3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol

3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol (PubChem CID 110453827) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol
PubChem CID110453827
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol
SMILESOc1cccc(C(c2c[nH]c3ccc(F)cc23)n2ccnc2)c1O
InChIInChI=1S/C18H14FN3O2/c19-11-4-5-15-13(8-11)14(9-21-15)17(22-7-6-20-10-22)12-2-1-3-16(23)18(12)24/h1-10,17,21,23-24H
InChIKeyDQFVPKHZAWITSN-UHFFFAOYSA-N
XLogP3.55
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]-2-methoxyphenol
CID 110453834
5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole
CID 110453833
5-fluoro-1H-indol-3-ol
CID 90083452
3-[imidazol-1-yl-(1-methylpyrazol-4-yl)methyl]-1H-indole
CID 110453762
4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid
CID 110453817
5-fluoro-3-(3-methylbutan-2-yl)-1H-indole
CID 106985153
1-(5-fluoro-1H-indol-3-yl)propan-1-ol
CID 118499302
1-(5-fluoro-1H-indol-3-yl)prop-2-en-1-ol
CID 68783636
2-(5-fluoro-1H-indol-3-yl)-3-(3-fluorophenyl)propan-1-amine
CID 83976575
1-[(2,4-difluorophenyl)-(5-phenylfuran-2-yl)methyl]imidazole
CID 57291935
4-[imidazol-1-yl(1H-indol-4-yl)methyl]benzonitrile
CID 44577913
1-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 55297904

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol?
The IUPAC name of 3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol (CID 110453827) is 3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol?
The canonical SMILES for 3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol is Oc1cccc(C(c2c[nH]c3ccc(F)cc23)n2ccnc2)c1O.
What is the InChIKey of 3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol?
The InChIKey is DQFVPKHZAWITSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2/c19-11-4-5-15-13(8-11)14(9-21-15)17(22-7-6-20-10-22)12-2-1-3-16(23)18(12)24/h1-10,17,21,23-24H.
What are the key properties of 3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol?
3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol has a molecular weight of 323.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol is sourced from PubChem (CID 110453827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).