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

C33H31FN4O3S — CID 158875115

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

5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 158875115) has the molecular formula C33H31FN4O3S and a molecular weight of 582.70 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
• PubChem CID: 158875115
• Molecular Formula: C33H31FN4O3S
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.21
• IUPAC Name: 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
• SMILES: Cc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CCCC(=O)Cc3cscn3)c2c1
• InChI: InChI=1S/C33H31FN4O3S/c1-18(2)29-30(32(33(40)41)37-31(29)26-13-20(34)14-27-23(26)6-8-35-27)25-11-19(3)12-28-24(25)7-10-38(28)9-4-5-22(39)15-21-16-42-17-36-21/h6-8,10-14,16-18,35,37H,4-5,9,15H2,1-3H3,(H,40,41)
• InChIKey: JCIMAMKJLNAPMR-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 103.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 158875115) is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is Cc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CCCC(=O)Cc3cscn3)c2c1.

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

The InChIKey is JCIMAMKJLNAPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O3S/c1-18(2)29-30(32(33(40)41)37-31(29)26-13-20(34)14-27-23(26)6-8-35-27)25-11-19(3)12-28-24(25)7-10-38(28)9-4-5-22(39)15-21-16-42-17-36-21/h6-8,10-14,16-18,35,37H,4-5,9,15H2,1-3H3,(H,40,41).

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

5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 8.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 158875115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).