5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol

C14H20FN3O2 — CID 91460594

IUPAC5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol
SMILESCCC(C)c1c(F)c(O)c(O)n1CCCn1ccnc1
InChIInChI=1S/C14H20FN3O2/c1-3-10(2)12-11(15)13(19)14(20)18(12)7-4-6-17-8-5-16-9-17/h5,8-10,19-20H,3-4,6-7H2,1-2H3
InChIKeyVRMSBDNDGARJFZ-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.84
Rot. Bonds6

About 5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol

5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol (PubChem CID 91460594) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol.

Molecular Properties

Compound Name5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol
PubChem CID91460594
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol
SMILESCCC(C)c1c(F)c(O)c(O)n1CCCn1ccnc1
InChIInChI=1S/C14H20FN3O2/c1-3-10(2)12-11(15)13(19)14(20)18(12)7-4-6-17-8-5-16-9-17/h5,8-10,19-20H,3-4,6-7H2,1-2H3
InChIKeyVRMSBDNDGARJFZ-UHFFFAOYSA-N
XLogP2.84
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
The IUPAC name of 5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol (CID 91460594) is 5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol.
What is the SMILES notation for 5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
The canonical SMILES for 5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol is CCC(C)c1c(F)c(O)c(O)n1CCCn1ccnc1.
What is the InChIKey of 5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
The InChIKey is VRMSBDNDGARJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-3-10(2)12-11(15)13(19)14(20)18(12)7-4-6-17-8-5-16-9-17/h5,8-10,19-20H,3-4,6-7H2,1-2H3.
What are the key properties of 5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol has a molecular weight of 281.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-fluoro-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol is sourced from PubChem (CID 91460594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).