2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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

C100H85F8N7O20S5 — CID 157332191

About 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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 157332191) has the molecular formula C100H85F8N7O20S5 and a molecular weight of 2017.13 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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: 157332191
• Molecular Formula: C100H85F8N7O20S5
• Molecular Weight: 2017.13 g/mol
• Exact Mass: 2015.43
• IUPAC Name: 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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(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.Cc1c(Cc2ccc3c(c2)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)CNS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)N(C)S(=O)(=O)C=C3)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C21H19FN2O4S.C20H15F4NO4S.C20H18FNO4S.C20H16FNO4S.C19H17FN2O4S/c1-13-17(18-11-16(22)5-6-19(18)24(13)12-21(25)26)9-14-3-4-15-7-8-29(27,28)23(2)20(15)10-14;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;2*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;1-11-15(7-12-2-5-18-13(6-12)9-21-27(18,25)26)16-8-14(20)3-4-17(16)22(11)10-19(23)24/h3-8,10-11H,9,12H2,1-2H3,(H,25,26);2-5,7-8,19H,6,9H2,1H3,(H,26,27);2-5,8,10H,6-7,9,11H2,1H3,(H,23,24);2-8,10H,9,11H2,1H3,(H,23,24);2-6,8,21H,7,9-10H2,1H3,(H,23,24)
• InChIKey: BFKMCWJCMACVDQ-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 397.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2017.13
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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 157332191) is 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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(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.Cc1c(Cc2ccc3c(c2)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)CNS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)N(C)S(=O)(=O)C=C3)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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 BFKMCWJCMACVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S.C20H15F4NO4S.C20H18FNO4S.C20H16FNO4S.C19H17FN2O4S/c1-13-17(18-11-16(22)5-6-19(18)24(13)12-21(25)26)9-14-3-4-15-7-8-29(27,28)23(2)20(15)10-14;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;2*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;1-11-15(7-12-2-5-18-13(6-12)9-21-27(18,25)26)16-8-14(20)3-4-17(16)22(11)10-19(23)24/h3-8,10-11H,9,12H2,1-2H3,(H,25,26);2-5,7-8,19H,6,9H2,1H3,(H,26,27);2-5,8,10H,6-7,9,11H2,1H3,(H,23,24);2-8,10H,9,11H2,1H3,(H,23,24);2-6,8,21H,7,9-10H2,1H3,(H,23,24).

What are the key properties of 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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 2017.13 g/mol, XLogP of 16.84, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-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 157332191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).