2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid

C19H13ClF5NO5S — CID 87322591

About 2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid

2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid (PubChem CID 87322591) has the molecular formula C19H13ClF5NO5S and a molecular weight of 497.83 g/mol. Its IUPAC name is 2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid
• PubChem CID: 87322591
• Molecular Formula: C19H13ClF5NO5S
• Molecular Weight: 497.83 g/mol
• Exact Mass: 497.01
• IUPAC Name: 2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid
• SMILES: COc1ccc2c(c1Cl)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC(F)(F)C(F)(F)F)s1
• InChI: InChI=1S/C19H13ClF5NO5S/c1-8-9(7-13(27)28)15-10(3-4-11(30-2)16(15)20)26(8)17(29)12-5-6-14(32-12)31-19(24,25)18(21,22)23/h3-6H,7H2,1-2H3,(H,27,28)
• InChIKey: JOGGILSRQKVUHD-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.83
LogP ≤ 5	5.52
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-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid?

The IUPAC name of 2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid (CID 87322591) is 2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid?

The canonical SMILES for 2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid is COc1ccc2c(c1Cl)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC(F)(F)C(F)(F)F)s1.

What is the InChIKey of 2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid?

The InChIKey is JOGGILSRQKVUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF5NO5S/c1-8-9(7-13(27)28)15-10(3-4-11(30-2)16(15)20)26(8)17(29)12-5-6-14(32-12)31-19(24,25)18(21,22)23/h3-6H,7H2,1-2H3,(H,27,28).

What are the key properties of 2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid?

2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid has a molecular weight of 497.83 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethoxy)thiophene-2-carbonyl]indol-3-yl]acetic acid is sourced from PubChem (CID 87322591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).