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-[(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

C59H51F5N8O12S3 — CID 158193238

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-[(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-[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-[(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 (PubChem CID 158193238) has the molecular formula C59H51F5N8O12S3 and a molecular weight of 1255.29 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-[(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.

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-[(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
• PubChem CID: 158193238
• Molecular Formula: C59H51F5N8O12S3
• Molecular Weight: 1255.29 g/mol
• Exact Mass: 1254.27
• 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-[(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
• SMILES: 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/C20H17F3N2O4S.C20H18FN3O4S.C19H16FN3O4S/c1-11-14(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;1-11-14(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/h2-5,8H,6-7,9-10H2,1H3,(H,26,27);3-6,8-9,11H,7,10H2,1-2H3,(H,25,26);2-5,7-8,10H,6,9H2,1H3,(H,21,22)(H,24,25)
• InChIKey: GAAGVHWYRGFKMD-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 281.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.29
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[(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?

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-[(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 (CID 158193238) 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-[(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.

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-[(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?

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-[(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 is 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-[(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?

The InChIKey is GAAGVHWYRGFKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S.C20H18FN3O4S.C19H16FN3O4S/c1-11-14(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;1-11-14(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/h2-5,8H,6-7,9-10H2,1H3,(H,26,27);3-6,8-9,11H,7,10H2,1-2H3,(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-[(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-[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-[(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 has a molecular weight of 1255.29 g/mol, XLogP of 9.39, 12 rotatable bonds, 4 hydrogen bond donors, and 15 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-[(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 is sourced from PubChem (CID 158193238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).