2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid

C61H49F6N3O12S3 — CID 158278064

About 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid

2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid (PubChem CID 158278064) has the molecular formula C61H49F6N3O12S3 and a molecular weight of 1226.26 g/mol. Its IUPAC name is 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
• PubChem CID: 158278064
• Molecular Formula: C61H49F6N3O12S3
• Molecular Weight: 1226.26 g/mol
• Exact Mass: 1225.24
• IUPAC Name: 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
• SMILES: Cc1c(C(C)C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)C(F)C(F)(F)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)C=CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C21H18FNO4S.C20H15F4NO4S.C20H16FNO4S/c1-12(17-11-28(26,27)19-6-4-3-5-15(17)19)21-13(2)23(10-20(24)25)18-8-7-14(22)9-16(18)21;1-10-13(14-8-12(21)3-4-16(14)25(10)9-18(26)27)6-11-2-5-17-15(7-11)19(22)20(23,24)30(17,28)29;1-12-16(9-13-2-5-19-14(8-13)6-7-27(19,25)26)17-10-15(21)3-4-18(17)22(12)11-20(23)24/h3-9,11-12H,10H2,1-2H3,(H,24,25);2-5,7-8,19H,6,9H2,1H3,(H,26,27);2-8,10H,9,11H2,1H3,(H,23,24)
• InChIKey: GJWAYUWVDALOPY-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 229.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.26
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid (CID 158278064) is 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid is Cc1c(C(C)C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)C(F)C(F)(F)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)C=CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid?

The InChIKey is GJWAYUWVDALOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S.C20H15F4NO4S.C20H16FNO4S/c1-12(17-11-28(26,27)19-6-4-3-5-15(17)19)21-13(2)23(10-20(24)25)18-8-7-14(22)9-16(18)21;1-10-13(14-8-12(21)3-4-16(14)25(10)9-18(26)27)6-11-2-5-17-15(7-11)19(22)20(23,24)30(17,28)29;1-12-16(9-13-2-5-19-14(8-13)6-7-27(19,25)26)17-10-15(21)3-4-18(17)22(12)11-20(23)24/h3-9,11-12H,10H2,1-2H3,(H,24,25);2-5,7-8,19H,6,9H2,1H3,(H,26,27);2-8,10H,9,11H2,1H3,(H,23,24).

What are the key properties of 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid?

2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 1226.26 g/mol, XLogP of 11.78, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2,2,3-trifluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 158278064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).