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

C29H23FN4O3S — CID 162089886

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 162089886) has the molecular formula C29H23FN4O3S and a molecular weight of 526.59 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 162089886
• Molecular Formula: C29H23FN4O3S
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.15
• IUPAC Name: 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid
• SMILES: CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1C=C(C(=O)Nc1nccs1)C2
• InChI: InChI=1S/C29H23FN4O3S/c1-14(2)23-24(26(28(36)37)33-25(23)21-12-17(30)13-22-18(21)6-7-31-22)19-5-3-4-15-10-16(11-20(15)19)27(35)34-29-32-8-9-38-29/h3-9,11-14,31,33H,10H2,1-2H3,(H,36,37)(H,32,34,35)
• InChIKey: ZDLQLJRJFJVHIR-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 110.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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-ylcarbamoyl)-1H-inden-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-ylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid (CID 162089886) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-inden-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-ylcarbamoyl)-1H-inden-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-ylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1C=C(C(=O)Nc1nccs1)C2.

What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid?

The InChIKey is ZDLQLJRJFJVHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O3S/c1-14(2)23-24(26(28(36)37)33-25(23)21-12-17(30)13-22-18(21)6-7-31-22)19-5-3-4-15-10-16(11-20(15)19)27(35)34-29-32-8-9-38-29/h3-9,11-14,31,33H,10H2,1-2H3,(H,36,37)(H,32,34,35).

What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid?

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 526.59 g/mol, XLogP of 6.83, 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-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 162089886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).