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

C27H21FN4O3S — CID 146350086

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(Oc2nccs2)cc2[nH]ccc12
InChIInChI=1S/C27H21FN4O3S/c1-13(2)22-23(18-11-15(35-27-31-7-8-36-27)12-21-16(18)3-5-30-21)25(26(33)34)32-24(22)19-9-14(28)10-20-17(19)4-6-29-20/h3-13,29-30,32H,1-2H3,(H,33,34)
InChIKeyHKHSAQFSJDGUOD-UHFFFAOYSA-N
MW500.56 g/mol
LogP7.52
Rot. Bonds6

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146350086) has the molecular formula C27H21FN4O3S and a molecular weight of 500.56 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID146350086
Molecular FormulaC27H21FN4O3S
Molecular Weight500.56 g/mol
Exact Mass500.13
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(Oc2nccs2)cc2[nH]ccc12
InChIInChI=1S/C27H21FN4O3S/c1-13(2)22-23(18-11-15(35-27-31-7-8-36-27)12-21-16(18)3-5-30-21)25(26(33)34)32-24(22)19-9-14(28)10-20-17(19)4-6-29-20/h3-13,29-30,32H,1-2H3,(H,33,34)
InChIKeyHKHSAQFSJDGUOD-UHFFFAOYSA-N
XLogP7.52
TPSA106.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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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-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 146350086) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(Oc2nccs2)cc2[nH]ccc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is HKHSAQFSJDGUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3S/c1-13(2)22-23(18-11-15(35-27-31-7-8-36-27)12-21-16(18)3-5-30-21)25(26(33)34)32-24(22)19-9-14(28)10-20-17(19)4-6-29-20/h3-13,29-30,32H,1-2H3,(H,33,34).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of 7.52, 6 rotatable bonds, 4 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-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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