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

C33H31FN4O3S — CID 147435568

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

5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 147435568) 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-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]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-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
• PubChem CID: 147435568
• 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-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]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(CC(=O)CCc3nc(C)cs3)c2c1
• InChI: InChI=1S/C33H31FN4O3S/c1-17(2)29-30(32(33(40)41)37-31(29)25-13-20(34)14-26-22(25)7-9-35-26)24-11-18(3)12-27-23(24)8-10-38(27)15-21(39)5-6-28-36-19(4)16-42-28/h7-14,16-17,35,37H,5-6,15H2,1-4H3,(H,40,41)
• InChIKey: DVEVWEVHIRYWPQ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 103.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	8.02
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-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]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-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 147435568) is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]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-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]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-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]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(CC(=O)CCc3nc(C)cs3)c2c1.

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

The InChIKey is DVEVWEVHIRYWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O3S/c1-17(2)29-30(32(33(40)41)37-31(29)25-13-20(34)14-26-22(25)7-9-35-26)24-11-18(3)12-27-23(24)8-10-38(27)15-21(39)5-6-28-36-19(4)16-42-28/h7-14,16-17,35,37H,5-6,15H2,1-4H3,(H,40,41).

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

5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 8.02, 9 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-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 147435568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).