3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid

C30H25FN2O5S — CID 136658345

About 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid

3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid (PubChem CID 136658345) has the molecular formula C30H25FN2O5S and a molecular weight of 544.60 g/mol. Its IUPAC name is 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
• PubChem CID: 136658345
• Molecular Formula: C30H25FN2O5S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.15
• IUPAC Name: 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
• SMILES: CC(=CCc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c(C5CC5)[nH]c5cc(F)ccc45)c3O)c[nH]c12)CO
• InChI: InChI=1S/C30H25FN2O5S/c1-14(13-34)5-6-15-3-2-4-18-20(12-32-24(15)18)26(35)29-27(36)23(28(39-29)30(37)38)22-19-10-9-17(31)11-21(19)33-25(22)16-7-8-16/h2-5,9-12,16,32-34,36H,6-8,13H2,1H3,(H,37,38)
• InChIKey: UTWSRVPGJWQXIR-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 126.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid (CID 136658345) is 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid is CC(=CCc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c(C5CC5)[nH]c5cc(F)ccc45)c3O)c[nH]c12)CO.

What is the InChIKey of 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?

The InChIKey is UTWSRVPGJWQXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O5S/c1-14(13-34)5-6-15-3-2-4-18-20(12-32-24(15)18)26(35)29-27(36)23(28(39-29)30(37)38)22-19-10-9-17(31)11-21(19)33-25(22)16-7-8-16/h2-5,9-12,16,32-34,36H,6-8,13H2,1H3,(H,37,38).

What are the key properties of 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?

3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 544.60 g/mol, XLogP of 6.51, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136658345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).