2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid

C100H91F7N14O20S5 — CID 160858820

About 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid

2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid (PubChem CID 160858820) has the molecular formula C100H91F7N14O20S5 and a molecular weight of 2102.23 g/mol. Its IUPAC name is 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid
• PubChem CID: 160858820
• Molecular Formula: C100H91F7N14O20S5
• Molecular Weight: 2102.23 g/mol
• Exact Mass: 2100.50
• IUPAC Name: 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid
• SMILES: CC1=NS(=O)(=O)c2ccc(Cc3c(C)n(CC(=O)O)c4ccc(F)cc34)cc2N1.Cc1c(Cc2ccc3c(c2)N(C)CN(C)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)N=CN(C)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)NC=NS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(n2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C21H22FN3O4S.C20H17F3N2O4S.2C20H18FN3O4S.C19H16FN3O4S/c1-13-16(17-10-15(22)5-6-18(17)25(13)11-21(26)27)8-14-4-7-20-19(9-14)23(2)12-24(3)30(20,28)29;1-11-14(15-8-12(21)2-4-16(15)25(11)10-18(26)27)9-13-3-5-17-19(24-13)20(22,23)6-7-30(17,28)29;1-12-15(16-9-14(21)4-5-18(16)24(12)10-20(25)26)7-13-3-6-19-17(8-13)22-11-23(2)29(19,27)28;1-11-15(16-9-14(21)4-5-18(16)24(11)10-20(25)26)7-13-3-6-19-17(8-13)22-12(2)23-29(19,27)28;1-11-14(15-8-13(20)3-4-17(15)23(11)9-19(24)25)6-12-2-5-18-16(7-12)21-10-22-28(18,26)27/h4-7,9-10H,8,11-12H2,1-3H3,(H,26,27);2-5,8H,6-7,9-10H2,1H3,(H,26,27);3-6,8-9,11H,7,10H2,1-2H3,(H,25,26);3-6,8-9H,7,10H2,1-2H3,(H,22,23)(H,25,26);2-5,7-8,10H,6,9H2,1H3,(H,21,22)(H,24,25)
• InChIKey: SKFHCCDMRVJRTG-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 465.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2102.23
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid (CID 160858820) is 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid is CC1=NS(=O)(=O)c2ccc(Cc3c(C)n(CC(=O)O)c4ccc(F)cc34)cc2N1.Cc1c(Cc2ccc3c(c2)N(C)CN(C)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)N=CN(C)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)NC=NS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(n2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?

The InChIKey is SKFHCCDMRVJRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S.C20H17F3N2O4S.2C20H18FN3O4S.C19H16FN3O4S/c1-13-16(17-10-15(22)5-6-18(17)25(13)11-21(26)27)8-14-4-7-20-19(9-14)23(2)12-24(3)30(20,28)29;1-11-14(15-8-12(21)2-4-16(15)25(11)10-18(26)27)9-13-3-5-17-19(24-13)20(22,23)6-7-30(17,28)29;1-12-15(16-9-14(21)4-5-18(16)24(12)10-20(25)26)7-13-3-6-19-17(8-13)22-11-23(2)29(19,27)28;1-11-15(16-9-14(21)4-5-18(16)24(11)10-20(25)26)7-13-3-6-19-17(8-13)22-12(2)23-29(19,27)28;1-11-14(15-8-13(20)3-4-17(15)23(11)9-19(24)25)6-12-2-5-18-16(7-12)21-10-22-28(18,26)27/h4-7,9-10H,8,11-12H2,1-3H3,(H,26,27);2-5,8H,6-7,9-10H2,1H3,(H,26,27);3-6,8-9,11H,7,10H2,1-2H3,(H,25,26);3-6,8-9H,7,10H2,1-2H3,(H,22,23)(H,25,26);2-5,7-8,10H,6,9H2,1H3,(H,21,22)(H,24,25).

What are the key properties of 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?

2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 2102.23 g/mol, XLogP of 15.48, 20 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiopyrano[3,2-b]pyridin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 160858820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).