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

C104H96F6N6O22S5 — CID 158851470

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

2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-5-nitroindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid (PubChem CID 158851470) has the molecular formula C104H96F6N6O22S5 and a molecular weight of 2056.25 g/mol. Its IUPAC name is 2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-5-nitroindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-5-nitroindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
• PubChem CID: 158851470
• Molecular Formula: C104H96F6N6O22S5
• Molecular Weight: 2056.25 g/mol
• Exact Mass: 2054.51
• IUPAC Name: 2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-5-nitroindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
• SMILES: Cc1c(Cc2ccc3c(c2)C(C)(C)CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)CCS3(=O)=O)c2cc([N+](=O)[O-])ccc2n1CC(=O)O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)C(F)(F)CCS2(=O)=O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)CCS2(=O)=O.O=C(O)Cn1cc(Cc2ccc3c(c2)CCS3(=O)=O)c2cc(F)ccc21
• InChI: InChI=1S/C22H20F3NO4S.C22H22FNO4S.C21H20FNO4S.C20H18N2O6S.C19H16FNO4S/c1-12-7-20-18(22(24,25)5-6-31(20,29)30)9-14(12)8-16-13(2)26(11-21(27)28)19-4-3-15(23)10-17(16)19;1-13-16(17-10-15(23)5-6-19(17)24(13)11-21(25)26)8-14-4-7-20-18(9-14)22(2,3)12-29(20,27)28;1-12-7-20-14(5-6-28(20,26)27)8-15(12)9-17-13(2)23(11-21(24)25)19-4-3-16(22)10-18(17)19;1-12-16(9-13-2-5-19-14(8-13)6-7-29(19,27)28)17-10-15(22(25)26)3-4-18(17)21(12)11-20(23)24;20-15-2-3-17-16(9-15)14(10-21(17)11-19(22)23)8-12-1-4-18-13(7-12)5-6-26(18,24)25/h3-4,7,9-10H,5-6,8,11H2,1-2H3,(H,27,28);4-7,9-10H,8,11-12H2,1-3H3,(H,25,26);3-4,7-8,10H,5-6,9,11H2,1-2H3,(H,24,25);2-5,8,10H,6-7,9,11H2,1H3,(H,23,24);1-4,7,9-10H,5-6,8,11H2,(H,22,23)
• InChIKey: IZMRJUQPXMZBSK-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 424.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.25
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-5-nitroindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-5-nitroindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid (CID 158851470) is 2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-5-nitroindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid.

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

The canonical SMILES for 2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-5-nitroindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid is Cc1c(Cc2ccc3c(c2)C(C)(C)CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)CCS3(=O)=O)c2cc([N+](=O)[O-])ccc2n1CC(=O)O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)C(F)(F)CCS2(=O)=O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)CCS2(=O)=O.O=C(O)Cn1cc(Cc2ccc3c(c2)CCS3(=O)=O)c2cc(F)ccc21.

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

The InChIKey is IZMRJUQPXMZBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4S.C22H22FNO4S.C21H20FNO4S.C20H18N2O6S.C19H16FNO4S/c1-12-7-20-18(22(24,25)5-6-31(20,29)30)9-14(12)8-16-13(2)26(11-21(27)28)19-4-3-15(23)10-17(16)19;1-13-16(17-10-15(23)5-6-19(17)24(13)11-21(25)26)8-14-4-7-20-18(9-14)22(2,3)12-29(20,27)28;1-12-7-20-14(5-6-28(20,26)27)8-15(12)9-17-13(2)23(11-21(24)25)19-4-3-16(22)10-18(17)19;1-12-16(9-13-2-5-19-14(8-13)6-7-29(19,27)28)17-10-15(22(25)26)3-4-18(17)21(12)11-20(23)24;20-15-2-3-17-16(9-15)14(10-21(17)11-19(22)23)8-12-1-4-18-13(7-12)5-6-26(18,24)25/h3-4,7,9-10H,5-6,8,11H2,1-2H3,(H,27,28);4-7,9-10H,8,11-12H2,1-3H3,(H,25,26);3-4,7-8,10H,5-6,9,11H2,1-2H3,(H,24,25);2-5,8,10H,6-7,9,11H2,1H3,(H,23,24);1-4,7,9-10H,5-6,8,11H2,(H,22,23).

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

2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-5-nitroindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 2056.25 g/mol, XLogP of 17.22, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4,4-difluoro-7-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-5-nitroindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 158851470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).