2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid

C63H59F3N6O12S3 — CID 158845640

About 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid

2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid (PubChem CID 158845640) has the molecular formula C63H59F3N6O12S3 and a molecular weight of 1245.39 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid
• PubChem CID: 158845640
• Molecular Formula: C63H59F3N6O12S3
• Molecular Weight: 1245.39 g/mol
• Exact Mass: 1244.33
• IUPAC Name: 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid
• SMILES: CCOC(=O)Cn1c(C)c(Cc2ccc3c(c2)N(C)S(=O)(=O)C=C3)c2cc(F)ccc21.Cc1c(Cc2ccc3c(c2)CNS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)N(C)S(=O)(=O)C=C3)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C23H23FN2O4S.C21H19FN2O4S.C19H17FN2O4S/c1-4-30-23(27)14-26-15(2)19(20-13-18(24)7-8-21(20)26)11-16-5-6-17-9-10-31(28,29)25(3)22(17)12-16;1-13-17(18-11-16(22)5-6-19(18)24(13)12-21(25)26)9-14-3-4-15-7-8-29(27,28)23(2)20(15)10-14;1-11-15(7-12-2-5-18-13(6-12)9-21-27(18,25)26)16-8-14(20)3-4-17(16)22(11)10-19(23)24/h5-10,12-13H,4,11,14H2,1-3H3;3-8,10-11H,9,12H2,1-2H3,(H,25,26);2-6,8,21H,7,9-10H2,1H3,(H,23,24)
• InChIKey: IYUHOAZUYJHFTF-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 236.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.39
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid (CID 158845640) is 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid is CCOC(=O)Cn1c(C)c(Cc2ccc3c(c2)N(C)S(=O)(=O)C=C3)c2cc(F)ccc21.Cc1c(Cc2ccc3c(c2)CNS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)N(C)S(=O)(=O)C=C3)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid?

The InChIKey is IYUHOAZUYJHFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S.C21H19FN2O4S.C19H17FN2O4S/c1-4-30-23(27)14-26-15(2)19(20-13-18(24)7-8-21(20)26)11-16-5-6-17-9-10-31(28,29)25(3)22(17)12-16;1-13-17(18-11-16(22)5-6-19(18)24(13)12-21(25)26)9-14-3-4-15-7-8-29(27,28)23(2)20(15)10-14;1-11-15(7-12-2-5-18-13(6-12)9-21-27(18,25)26)16-8-14(20)3-4-17(16)22(11)10-19(23)24/h5-10,12-13H,4,11,14H2,1-3H3;3-8,10-11H,9,12H2,1-2H3,(H,25,26);2-6,8,21H,7,9-10H2,1H3,(H,23,24).

What are the key properties of 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid?

2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 1245.39 g/mol, XLogP of 10.06, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate;2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2λ6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 158845640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).