2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid

C78H62F4N4O16S4 — CID 158026343

About 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid

2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid (PubChem CID 158026343) has the molecular formula C78H62F4N4O16S4 and a molecular weight of 1515.63 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid
• PubChem CID: 158026343
• Molecular Formula: C78H62F4N4O16S4
• Molecular Weight: 1515.63 g/mol
• Exact Mass: 1514.30
• IUPAC Name: 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid
• SMILES: Cc1c(C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O.Cc1ccc2c(c1)C(c1c(C)n(CC(=O)O)c3ccc(F)cc13)=CS2(=O)=O.Cc1ccc2c(c1)S(=O)(=O)C=C2c1c(C)n(CC(=O)O)c2ccc(F)cc12
• InChI: InChI=1S/2C20H16FNO4S.C19H16FNO4S.C19H14FNO4S/c1-11-3-6-18-14(7-11)16(10-27(18,25)26)20-12(2)22(9-19(23)24)17-5-4-13(21)8-15(17)20;1-11-3-5-14-16(10-27(25,26)18(14)7-11)20-12(2)22(9-19(23)24)17-6-4-13(21)8-15(17)20;2*1-11-19(15-10-26(24,25)17-5-3-2-4-13(15)17)14-8-12(20)6-7-16(14)21(11)9-18(22)23/h2*3-8,10H,9H2,1-2H3,(H,23,24);2-8,15H,9-10H2,1H3,(H,22,23);2-8,10H,9H2,1H3,(H,22,23)
• InChIKey: FGQNYOLYULGRPK-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 305.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.63
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid?

The IUPAC name of 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid (CID 158026343) is 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid is Cc1c(C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O.Cc1ccc2c(c1)C(c1c(C)n(CC(=O)O)c3ccc(F)cc13)=CS2(=O)=O.Cc1ccc2c(c1)S(=O)(=O)C=C2c1c(C)n(CC(=O)O)c2ccc(F)cc12.

What is the InChIKey of 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid?

The InChIKey is FGQNYOLYULGRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16FNO4S.C19H16FNO4S.C19H14FNO4S/c1-11-3-6-18-14(7-11)16(10-27(18,25)26)20-12(2)22(9-19(23)24)17-5-4-13(21)8-15(17)20;1-11-3-5-14-16(10-27(25,26)18(14)7-11)20-12(2)22(9-19(23)24)17-6-4-13(21)8-15(17)20;2*1-11-19(15-10-26(24,25)17-5-3-2-4-13(15)17)14-8-12(20)6-7-16(14)21(11)9-18(22)23/h2*3-8,10H,9H2,1-2H3,(H,23,24);2-8,15H,9-10H2,1H3,(H,22,23);2-8,10H,9H2,1H3,(H,22,23).

What are the key properties of 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid?

2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid has a molecular weight of 1515.63 g/mol, XLogP of 13.76, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(5-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 158026343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).