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

C27H21FN4O2S — CID 146350379

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c(-c3nccs3)cc12
InChIInChI=1S/C27H21FN4O2S/c1-13(2)22-23(16-4-3-5-19-17(16)12-21(31-19)26-30-8-9-35-26)25(27(33)34)32-24(22)18-10-14(28)11-20-15(18)6-7-29-20/h3-13,29,31-32H,1-2H3,(H,33,34)
InChIKeyPGTUOBBGLLYIRA-UHFFFAOYSA-N
MW484.56 g/mol
LogP7.40
Rot. Bonds5

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146350379) has the molecular formula C27H21FN4O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID146350379
Molecular FormulaC27H21FN4O2S
Molecular Weight484.56 g/mol
Exact Mass484.14
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c(-c3nccs3)cc12
InChIInChI=1S/C27H21FN4O2S/c1-13(2)22-23(16-4-3-5-19-17(16)12-21(31-19)26-30-8-9-35-26)25(27(33)34)32-24(22)18-10-14(28)11-20-15(18)6-7-29-20/h3-13,29,31-32H,1-2H3,(H,33,34)
InChIKeyPGTUOBBGLLYIRA-UHFFFAOYSA-N
XLogP7.40
TPSA97.56 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-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-[2-(1,3-thiazol-2-yl)-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-[2-(1,3-thiazol-2-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 146350379) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-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-[2-(1,3-thiazol-2-yl)-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-[2-(1,3-thiazol-2-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c(-c3nccs3)cc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is PGTUOBBGLLYIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2S/c1-13(2)22-23(16-4-3-5-19-17(16)12-21(31-19)26-30-8-9-35-26)25(27(33)34)32-24(22)18-10-14(28)11-20-15(18)6-7-29-20/h3-13,29,31-32H,1-2H3,(H,33,34).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 484.56 g/mol, XLogP of 7.40, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).