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

C66H63F7N4O12S3 — CID 162206571

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

2-[3-[(4,4-difluoro-2,7-dimethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 162206571) has the molecular formula C66H63F7N4O12S3 and a molecular weight of 1333.43 g/mol. Its IUPAC name is 2-[3-[(4,4-difluoro-2,7-dimethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(4,4-difluoro-2,7-dimethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• PubChem CID: 162206571
• Molecular Formula: C66H63F7N4O12S3
• Molecular Weight: 1333.43 g/mol
• Exact Mass: 1332.35
• IUPAC Name: 2-[3-[(4,4-difluoro-2,7-dimethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• SMILES: Cc1c(Cc2ccc3c(c2)C(C)(C)CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)C(F)(F)CCS2(=O)=O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)C(F)(F)CN(C)S2(=O)=O
• InChI: InChI=1S/C22H21F3N2O4S.C22H20F3NO4S.C22H22FNO4S/c1-12-6-20-18(22(24,25)11-26(3)32(20,30)31)8-14(12)7-16-13(2)27(10-21(28)29)19-5-4-15(23)9-17(16)19;1-12-7-20-18(22(24,25)5-6-31(20,29)30)9-14(12)8-16-13(2)26(11-21(27)28)19-4-3-15(23)10-17(16)19;1-13-16(17-10-15(23)5-6-19(17)24(13)11-21(25)26)8-14-4-7-20-18(9-14)22(2,3)12-29(20,27)28/h4-6,8-9H,7,10-11H2,1-3H3,(H,28,29);3-4,7,9-10H,5-6,8,11H2,1-2H3,(H,27,28);4-7,9-10H,8,11-12H2,1-3H3,(H,25,26)
• InChIKey: ZSGRMMJQTGHWGV-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 232.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.43
LogP ≤ 5	11.97
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-[(4,4-difluoro-2,7-dimethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(4,4-difluoro-2,7-dimethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 162206571) is 2-[3-[(4,4-difluoro-2,7-dimethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

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

The canonical SMILES for 2-[3-[(4,4-difluoro-2,7-dimethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccc3c(c2)C(C)(C)CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)C(F)(F)CCS2(=O)=O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)C(F)(F)CN(C)S2(=O)=O.

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

The InChIKey is ZSGRMMJQTGHWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S.C22H20F3NO4S.C22H22FNO4S/c1-12-6-20-18(22(24,25)11-26(3)32(20,30)31)8-14(12)7-16-13(2)27(10-21(28)29)19-5-4-15(23)9-17(16)19;1-12-7-20-18(22(24,25)5-6-31(20,29)30)9-14(12)8-16-13(2)26(11-21(27)28)19-4-3-15(23)10-17(16)19;1-13-16(17-10-15(23)5-6-19(17)24(13)11-21(25)26)8-14-4-7-20-18(9-14)22(2,3)12-29(20,27)28/h4-6,8-9H,7,10-11H2,1-3H3,(H,28,29);3-4,7,9-10H,5-6,8,11H2,1-2H3,(H,27,28);4-7,9-10H,8,11-12H2,1-3H3,(H,25,26).

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

2-[3-[(4,4-difluoro-2,7-dimethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 1333.43 g/mol, XLogP of 11.97, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4,4-difluoro-2,7-dimethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 162206571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).