2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid

C103H90F13N7O20S5 — CID 158016829

About 2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid

2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid (PubChem CID 158016829) has the molecular formula C103H90F13N7O20S5 and a molecular weight of 2153.19 g/mol. Its IUPAC name is 2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid
• PubChem CID: 158016829
• Molecular Formula: C103H90F13N7O20S5
• Molecular Weight: 2153.19 g/mol
• Exact Mass: 2151.46
• IUPAC Name: 2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid
• SMILES: Cc1c(Cc2cc3c(cc2F)S(=O)(=O)CCC3(F)F)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2cc3c(cc2F)S(=O)(=O)N(C)CC3(F)F)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)C(F)(F)CN(C)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)S(=O)(=O)CC3)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2cccc3c2S(=O)(=O)CC3)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C21H18F4N2O4S.C21H17F4NO4S.C21H19F3N2O4S.2C20H18FNO4S/c1-11-14(15-7-13(22)3-4-18(15)27(11)9-20(28)29)5-12-6-16-19(8-17(12)23)32(30,31)26(2)10-21(16,24)25;1-11-14(15-8-13(22)2-3-18(15)26(11)10-20(27)28)6-12-7-16-19(9-17(12)23)31(29,30)5-4-21(16,24)25;1-12-15(16-9-14(22)4-5-18(16)26(12)10-20(27)28)7-13-3-6-19-17(8-13)21(23,24)11-25(2)31(19,29)30;1-12-16(8-13-2-3-14-6-7-27(25,26)19(14)9-13)17-10-15(21)4-5-18(17)22(12)11-20(23)24;1-12-16(9-14-4-2-3-13-7-8-27(25,26)20(13)14)17-10-15(21)5-6-18(17)22(12)11-19(23)24/h3-4,6-8H,5,9-10H2,1-2H3,(H,28,29);2-3,7-9H,4-6,10H2,1H3,(H,27,28);3-6,8-9H,7,10-11H2,1-2H3,(H,27,28);2-5,9-10H,6-8,11H2,1H3,(H,23,24);2-6,10H,7-9,11H2,1H3,(H,23,24)
• InChIKey: FFOPRQNEYZKONT-UHFFFAOYSA-N
• XLogP: 17.48
• TPSA: 388.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.19
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	5
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-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid (CID 158016829) is 2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid is Cc1c(Cc2cc3c(cc2F)S(=O)(=O)CCC3(F)F)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2cc3c(cc2F)S(=O)(=O)N(C)CC3(F)F)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)C(F)(F)CN(C)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)S(=O)(=O)CC3)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2cccc3c2S(=O)(=O)CC3)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid?

The InChIKey is FFOPRQNEYZKONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O4S.C21H17F4NO4S.C21H19F3N2O4S.2C20H18FNO4S/c1-11-14(15-7-13(22)3-4-18(15)27(11)9-20(28)29)5-12-6-16-19(8-17(12)23)32(30,31)26(2)10-21(16,24)25;1-11-14(15-8-13(22)2-3-18(15)26(11)10-20(27)28)6-12-7-16-19(9-17(12)23)31(29,30)5-4-21(16,24)25;1-12-15(16-9-14(22)4-5-18(16)26(12)10-20(27)28)7-13-3-6-19-17(8-13)21(23,24)11-25(2)31(19,29)30;1-12-16(8-13-2-3-14-6-7-27(25,26)19(14)9-13)17-10-15(21)4-5-18(17)22(12)11-20(23)24;1-12-16(9-14-4-2-3-13-7-8-27(25,26)20(13)14)17-10-15(21)5-6-18(17)22(12)11-19(23)24/h3-4,6-8H,5,9-10H2,1-2H3,(H,28,29);2-3,7-9H,4-6,10H2,1H3,(H,27,28);3-6,8-9H,7,10-11H2,1-2H3,(H,27,28);2-5,9-10H,6-8,11H2,1H3,(H,23,24);2-6,10H,7-9,11H2,1H3,(H,23,24).

What are the key properties of 2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid?

2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 2153.19 g/mol, XLogP of 17.48, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 158016829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).