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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C61H54F7N7O12S3 — CID 157276739

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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 157276739) has the molecular formula C61H54F7N7O12S3 and a molecular weight of 1306.33 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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• PubChem CID: 157276739
• Molecular Formula: C61H54F7N7O12S3
• Molecular Weight: 1306.33 g/mol
• Exact Mass: 1305.29
• 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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• SMILES: Cc1c(Cc2ccc3c(c2)NC=NS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(n2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)C(F)(F)CN(C)S2(=O)=O
• InChI: InChI=1S/C22H21F3N2O4S.C20H17F3N2O4S.C19H16FN3O4S/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;1-11-14(15-8-12(21)2-4-16(15)25(11)10-18(26)27)9-13-3-5-17-19(24-13)20(22,23)6-7-30(17,28)29;1-11-14(15-8-13(20)3-4-17(15)23(11)9-19(24)25)6-12-2-5-18-16(7-12)21-10-22-28(18,26)27/h4-6,8-9H,7,10-11H2,1-3H3,(H,28,29);2-5,8H,6-7,9-10H2,1H3,(H,26,27);2-5,7-8,10H,6,9H2,1H3,(H,21,22)(H,24,25)
• InChIKey: AZERSARHHLZIMF-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 269.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.33
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 157276739) 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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccc3c(c2)NC=NS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(n2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The InChIKey is AZERSARHHLZIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S.C20H17F3N2O4S.C19H16FN3O4S/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;1-11-14(15-8-12(21)2-4-16(15)25(11)10-18(26)27)9-13-3-5-17-19(24-13)20(22,23)6-7-30(17,28)29;1-11-14(15-8-13(20)3-4-17(15)23(11)9-19(24)25)6-12-2-5-18-16(7-12)21-10-22-28(18,26)27/h4-6,8-9H,7,10-11H2,1-3H3,(H,28,29);2-5,8H,6-7,9-10H2,1H3,(H,26,27);2-5,7-8,10H,6,9H2,1H3,(H,21,22)(H,24,25).

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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 1306.33 g/mol, XLogP of 10.13, 12 rotatable bonds, 4 hydrogen bond donors, and 14 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-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 157276739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).