2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid

C19H13ClF5NO4S2 — CID 11497191

About 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid

2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid (PubChem CID 11497191) has the molecular formula C19H13ClF5NO4S2 and a molecular weight of 513.89 g/mol. Its IUPAC name is 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid
• PubChem CID: 11497191
• Molecular Formula: C19H13ClF5NO4S2
• Molecular Weight: 513.89 g/mol
• Exact Mass: 512.99
• IUPAC Name: 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid
• SMILES: COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(SC(F)(F)C(F)(F)F)s3)c2cc1Cl
• InChI: InChI=1S/C19H13ClF5NO4S2/c1-8-9(6-15(27)28)10-5-13(30-2)11(20)7-12(10)26(8)17(29)14-3-4-16(31-14)32-19(24,25)18(21,22)23/h3-5,7H,6H2,1-2H3,(H,27,28)
• InChIKey: STOSOEYKXGPTOC-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.89
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid?

The IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid (CID 11497191) is 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid?

The canonical SMILES for 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(SC(F)(F)C(F)(F)F)s3)c2cc1Cl.

What is the InChIKey of 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid?

The InChIKey is STOSOEYKXGPTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF5NO4S2/c1-8-9(6-15(27)28)10-5-13(30-2)11(20)7-12(10)26(8)17(29)14-3-4-16(31-14)32-19(24,25)18(21,22)23/h3-5,7H,6H2,1-2H3,(H,27,28).

What are the key properties of 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid?

2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid has a molecular weight of 513.89 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid is sourced from PubChem (CID 11497191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).