5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid

C25H20FN3O3S — CID 146350228

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2nccs2)cc1
InChIInChI=1S/C25H20FN3O3S/c1-13(2)20-21(14-3-5-16(6-4-14)32-25-28-9-10-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)7-8-27-19/h3-13,27,29H,1-2H3,(H,30,31)
InChIKeyJMROLEACRMIMQY-UHFFFAOYSA-N
MW461.52 g/mol
LogP7.04
Rot. Bonds6

About 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146350228) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid
PubChem CID146350228
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2nccs2)cc1
InChIInChI=1S/C25H20FN3O3S/c1-13(2)20-21(14-3-5-16(6-4-14)32-25-28-9-10-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)7-8-27-19/h3-13,27,29H,1-2H3,(H,30,31)
InChIKeyJMROLEACRMIMQY-UHFFFAOYSA-N
XLogP7.04
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid (CID 146350228) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2nccs2)cc1.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is JMROLEACRMIMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c1-13(2)20-21(14-3-5-16(6-4-14)32-25-28-9-10-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)7-8-27-19/h3-13,27,29H,1-2H3,(H,30,31).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 461.52 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).