4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol

C18H20FN3O2 — CID 90901969

IUPAC4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(CCCn2ccnc2)c1-c1ccccc1F
InChIInChI=1S/C18H20FN3O2/c1-2-13-16(14-6-3-4-7-15(14)19)22(18(24)17(13)23)10-5-9-21-11-8-20-12-21/h3-4,6-8,11-12,23-24H,2,5,9-10H2,1H3
InChIKeyBAVXTBPDRMBCNT-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.55
Rot. Bonds6

About 4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol

4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol (PubChem CID 90901969) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol.

Molecular Properties

Compound Name4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol
PubChem CID90901969
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(CCCn2ccnc2)c1-c1ccccc1F
InChIInChI=1S/C18H20FN3O2/c1-2-13-16(14-6-3-4-7-15(14)19)22(18(24)17(13)23)10-5-9-21-11-8-20-12-21/h3-4,6-8,11-12,23-24H,2,5,9-10H2,1H3
InChIKeyBAVXTBPDRMBCNT-UHFFFAOYSA-N
XLogP3.55
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
The IUPAC name of 4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol (CID 90901969) is 4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol.
What is the SMILES notation for 4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
The canonical SMILES for 4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol is CCc1c(O)c(O)n(CCCn2ccnc2)c1-c1ccccc1F.
What is the InChIKey of 4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
The InChIKey is BAVXTBPDRMBCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-2-13-16(14-6-3-4-7-15(14)19)22(18(24)17(13)23)10-5-9-21-11-8-20-12-21/h3-4,6-8,11-12,23-24H,2,5,9-10H2,1H3.
What are the key properties of 4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol has a molecular weight of 329.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol is sourced from PubChem (CID 90901969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).