2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid

C87H85F8N9O16S4 — CID 157119261

About 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid

2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid (PubChem CID 157119261) has the molecular formula C87H85F8N9O16S4 and a molecular weight of 1792.94 g/mol. Its IUPAC name is 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid
• PubChem CID: 157119261
• Molecular Formula: C87H85F8N9O16S4
• Molecular Weight: 1792.94 g/mol
• Exact Mass: 1791.49
• IUPAC Name: 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid
• SMILES: Cc1c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)C(F)(F)CN(C)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)N(C)CN(C2CC2)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)N(C)CN(C)S2(=O)=O
• InChI: InChI=1S/C23H24FN3O4S.C22H24FN3O4S.C21H19F3N2O4S.C21H18F3NO4S/c1-14-18(19-11-16(24)4-7-20(19)26(14)12-23(28)29)9-15-3-8-22-21(10-15)25(2)13-27(17-5-6-17)32(22,30)31;1-13-7-21-20(24(3)12-25(4)31(21,29)30)9-15(13)8-17-14(2)26(11-22(27)28)19-6-5-16(23)10-18(17)19;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;1-12-15(16-10-14(22)3-4-18(16)25(12)11-20(26)27)8-13-2-5-19-17(9-13)21(23,24)6-7-30(19,28)29/h3-4,7-8,10-11,17H,5-6,9,12-13H2,1-2H3,(H,28,29);5-7,9-10H,8,11-12H2,1-4H3,(H,27,28);3-6,8-9H,7,10-11H2,1-2H3,(H,27,28);2-5,9-10H,6-8,11H2,1H3,(H,26,27)
• InChIKey: AHTSITPJQRNVJL-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 321.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.94
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid (CID 157119261) is 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid.

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

The canonical SMILES for 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid is Cc1c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)C(F)(F)CN(C)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)N(C)CN(C2CC2)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)N(C)CN(C)S2(=O)=O.

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

The InChIKey is AHTSITPJQRNVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S.C22H24FN3O4S.C21H19F3N2O4S.C21H18F3NO4S/c1-14-18(19-11-16(24)4-7-20(19)26(14)12-23(28)29)9-15-3-8-22-21(10-15)25(2)13-27(17-5-6-17)32(22,30)31;1-13-7-21-20(24(3)12-25(4)31(21,29)30)9-15(13)8-17-14(2)26(11-22(27)28)19-6-5-16(23)10-18(17)19;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;1-12-15(16-10-14(22)3-4-18(16)25(12)11-20(26)27)8-13-2-5-19-17(9-13)21(23,24)6-7-30(19,28)29/h3-4,7-8,10-11,17H,5-6,9,12-13H2,1-2H3,(H,28,29);5-7,9-10H,8,11-12H2,1-4H3,(H,27,28);3-6,8-9H,7,10-11H2,1-2H3,(H,27,28);2-5,9-10H,6-8,11H2,1H3,(H,26,27).

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

2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 1792.94 g/mol, XLogP of 13.95, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 157119261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).