2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid

C18H14ClF4NO4S — CID 18453769

About 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid

2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid (PubChem CID 18453769) has the molecular formula C18H14ClF4NO4S and a molecular weight of 451.83 g/mol. Its IUPAC name is 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid
• PubChem CID: 18453769
• Molecular Formula: C18H14ClF4NO4S
• Molecular Weight: 451.83 g/mol
• Exact Mass: 451.03
• IUPAC Name: 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid
• SMILES: Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1csc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C18H14ClF4NO4S/c1-8-10(4-15(26)27)11-3-14(25)12(19)5-13(11)24(8)6-9-2-16(29-7-9)28-18(22,23)17(20)21/h2-3,5,7,17,25H,4,6H2,1H3,(H,26,27)
• InChIKey: UILNYCIPTHVEKC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.83
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid?

The IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid (CID 18453769) is 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid?

The canonical SMILES for 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1csc(OC(F)(F)C(F)F)c1.

What is the InChIKey of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid?

The InChIKey is UILNYCIPTHVEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4NO4S/c1-8-10(4-15(26)27)11-3-14(25)12(19)5-13(11)24(8)6-9-2-16(29-7-9)28-18(22,23)17(20)21/h2-3,5,7,17,25H,4,6H2,1H3,(H,26,27).

What are the key properties of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid?

2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid has a molecular weight of 451.83 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 18453769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).