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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate

C74H75F9N6O16S4 — CID 158495751

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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate

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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 158495751) has the molecular formula C74H75F9N6O16S4 and a molecular weight of 1603.69 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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate.

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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
• PubChem CID: 158495751
• Molecular Formula: C74H75F9N6O16S4
• Molecular Weight: 1603.69 g/mol
• Exact Mass: 1602.40
• 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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
• SMILES: CCOC(=O)Cn1c(C)c(Cc2ccc(S(=O)(=O)NC)c(C(F)(F)CO)c2)c2cc(F)ccc21.CCOC(=O)Cn1c(C)c(Cc2ccc(S(=O)(=O)NC)c(C(F)(F)COS(=O)(=O)c3ccc(C)cc3)c2)c2cc(F)ccc21.Cc1c(Cc2ccc3c(c2)C(F)(F)CN(C)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C30H31F3N2O7S2.C23H25F3N2O5S.C21H19F3N2O4S/c1-5-41-29(36)17-35-20(3)24(25-16-22(31)9-12-27(25)35)14-21-8-13-28(43(37,38)34-4)26(15-21)30(32,33)18-42-44(39,40)23-10-6-19(2)7-11-23;1-4-33-22(30)12-28-14(2)17(18-11-16(24)6-7-20(18)28)9-15-5-8-21(34(31,32)27-3)19(10-15)23(25,26)13-29;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/h6-13,15-16,34H,5,14,17-18H2,1-4H3;5-8,10-11,27,29H,4,9,12-13H2,1-3H3;3-6,8-9H,7,10-11H2,1-2H3,(H,27,28)
• InChIKey: HJGMORHIAHUGBE-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 298.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.69
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?

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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 158495751) 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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate.

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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?

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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccc(S(=O)(=O)NC)c(C(F)(F)CO)c2)c2cc(F)ccc21.CCOC(=O)Cn1c(C)c(Cc2ccc(S(=O)(=O)NC)c(C(F)(F)COS(=O)(=O)c3ccc(C)cc3)c2)c2cc(F)ccc21.Cc1c(Cc2ccc3c(c2)C(F)(F)CN(C)S3(=O)=O)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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?

The InChIKey is HJGMORHIAHUGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O7S2.C23H25F3N2O5S.C21H19F3N2O4S/c1-5-41-29(36)17-35-20(3)24(25-16-22(31)9-12-27(25)35)14-21-8-13-28(43(37,38)34-4)26(15-21)30(32,33)18-42-44(39,40)23-10-6-19(2)7-11-23;1-4-33-22(30)12-28-14(2)17(18-11-16(24)6-7-20(18)28)9-15-5-8-21(34(31,32)27-3)19(10-15)23(25,26)13-29;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/h6-13,15-16,34H,5,14,17-18H2,1-4H3;5-8,10-11,27,29H,4,9,12-13H2,1-3H3;3-6,8-9H,7,10-11H2,1-2H3,(H,27,28).

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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?

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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 1603.69 g/mol, XLogP of 11.68, 25 rotatable bonds, 4 hydrogen bond donors, and 18 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;ethyl 2-[3-[[3-(1,1-difluoro-2-hydroxyethyl)-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate;ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 158495751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).