2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid

C61H53F6N3O12S3 — CID 158773034

About 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid

2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid (PubChem CID 158773034) has the molecular formula C61H53F6N3O12S3 and a molecular weight of 1230.29 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid
• PubChem CID: 158773034
• Molecular Formula: C61H53F6N3O12S3
• Molecular Weight: 1230.29 g/mol
• Exact Mass: 1229.27
• IUPAC Name: 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid
• SMILES: Cc1c(Cc2cc3c(cc2F)S(=O)(=O)CCC3(F)F)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)S(=O)(=O)CC3)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2cccc3c2S(=O)(=O)CC3)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C21H17F4NO4S.2C20H18FNO4S/c1-11-14(15-8-13(22)2-3-18(15)26(11)10-20(27)28)6-12-7-16-19(9-17(12)23)31(29,30)5-4-21(16,24)25;1-12-16(8-13-2-3-14-6-7-27(25,26)19(14)9-13)17-10-15(21)4-5-18(17)22(12)11-20(23)24;1-12-16(9-14-4-2-3-13-7-8-27(25,26)20(13)14)17-10-15(21)5-6-18(17)22(12)11-19(23)24/h2-3,7-9H,4-6,10H2,1H3,(H,27,28);2-5,9-10H,6-8,11H2,1H3,(H,23,24);2-6,10H,7-9,11H2,1H3,(H,23,24)
• InChIKey: IQCREFUQXHZCJH-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 229.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.29
LogP ≤ 5	10.36
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-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid (CID 158773034) is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid is Cc1c(Cc2cc3c(cc2F)S(=O)(=O)CCC3(F)F)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)S(=O)(=O)CC3)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2cccc3c2S(=O)(=O)CC3)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid?

The InChIKey is IQCREFUQXHZCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO4S.2C20H18FNO4S/c1-11-14(15-8-13(22)2-3-18(15)26(11)10-20(27)28)6-12-7-16-19(9-17(12)23)31(29,30)5-4-21(16,24)25;1-12-16(8-13-2-3-14-6-7-27(25,26)19(14)9-13)17-10-15(21)4-5-18(17)22(12)11-20(23)24;1-12-16(9-14-4-2-3-13-7-8-27(25,26)20(13)14)17-10-15(21)5-6-18(17)22(12)11-19(23)24/h2-3,7-9H,4-6,10H2,1H3,(H,27,28);2-5,9-10H,6-8,11H2,1H3,(H,23,24);2-6,10H,7-9,11H2,1H3,(H,23,24).

What are the key properties of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid?

2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 1230.29 g/mol, XLogP of 10.36, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 158773034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).