2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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

C62H58F3N5O12S3 — CID 158207054

About 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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 (PubChem CID 158207054) has the molecular formula C62H58F3N5O12S3 and a molecular weight of 1218.36 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;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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.

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;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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
• PubChem CID: 158207054
• Molecular Formula: C62H58F3N5O12S3
• Molecular Weight: 1218.36 g/mol
• Exact Mass: 1217.32
• IUPAC Name: 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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
• 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(Cc2cccc3c2CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C23H23FN2O4S.C20H18FNO4S.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;1-12-16(9-13-3-2-4-19-15(13)7-8-27(19,25)26)17-10-14(21)5-6-18(17)22(12)11-20(23)24;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;2-6,10H,7-9,11H2,1H3,(H,23,24);2-6,8,21H,7,9-10H2,1H3,(H,23,24)
• InChIKey: GBPVDPFPPXXNEF-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 233.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.36
LogP ≤ 5	9.64
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;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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?

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;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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 (CID 158207054) is 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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.

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;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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?

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;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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 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(Cc2cccc3c2CCS3(=O)=O)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;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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?

The InChIKey is GBPVDPFPPXXNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S.C20H18FNO4S.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;1-12-16(9-13-3-2-4-19-15(13)7-8-27(19,25)26)17-10-14(21)5-6-18(17)22(12)11-20(23)24;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;2-6,10H,7-9,11H2,1H3,(H,23,24);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;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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 has a molecular weight of 1218.36 g/mol, XLogP of 9.64, 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;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-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 is sourced from PubChem (CID 158207054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).