2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid

C107H104F7N13O20S5 — CID 159172861

About 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid

2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid (PubChem CID 159172861) has the molecular formula C107H104F7N13O20S5 and a molecular weight of 2185.40 g/mol. Its IUPAC name is 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid
• PubChem CID: 159172861
• Molecular Formula: C107H104F7N13O20S5
• Molecular Weight: 2185.40 g/mol
• Exact Mass: 2183.60
• IUPAC Name: 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-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.CC1=Nc2cc(Cc3c(C)n(CC(=O)O)c4ccc(F)cc34)ccc2S(=O)(=O)N1C.Cc1c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)N(C)CN(C2CC2)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)N(C)CN(C)S2(=O)=O
• InChI: InChI=1S/C23H24FN3O4S.C22H24FN3O4S.C21H18F3NO4S.C21H20FN3O4S.C20H18FN3O4S/c1-14-18(19-11-16(24)4-7-20(19)26(14)12-23(28)29)9-15-3-8-22-21(10-15)25(2)13-27(17-5-6-17)32(22,30)31;1-13-7-21-20(24(3)12-25(4)31(21,29)30)9-15(13)8-17-14(2)26(11-22(27)28)19-6-5-16(23)10-18(17)19;1-12-15(16-10-14(22)3-4-18(16)25(12)11-20(26)27)8-13-2-5-19-17(9-13)21(23,24)6-7-30(19,28)29;1-12-16(17-10-15(22)5-6-19(17)25(12)11-21(26)27)8-14-4-7-20-18(9-14)23-13(2)24(3)30(20,28)29;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/h3-4,7-8,10-11,17H,5-6,9,12-13H2,1-2H3,(H,28,29);5-7,9-10H,8,11-12H2,1-4H3,(H,27,28);2-5,9-10H,6-8,11H2,1H3,(H,26,27);4-7,9-10H,8,11H2,1-3H3,(H,26,27);3-6,8-9H,7,10H2,1-2H3,(H,22,23)(H,25,26)
• InChIKey: KLXHCGHORVHBSY-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 434.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.40
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid (CID 159172861) is 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-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.CC1=Nc2cc(Cc3c(C)n(CC(=O)O)c4ccc(F)cc34)ccc2S(=O)(=O)N1C.Cc1c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ccc3c(c2)N(C)CN(C2CC2)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O.Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)N(C)CN(C)S2(=O)=O.

What is the InChIKey of 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?

The InChIKey is KLXHCGHORVHBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S.C22H24FN3O4S.C21H18F3NO4S.C21H20FN3O4S.C20H18FN3O4S/c1-14-18(19-11-16(24)4-7-20(19)26(14)12-23(28)29)9-15-3-8-22-21(10-15)25(2)13-27(17-5-6-17)32(22,30)31;1-13-7-21-20(24(3)12-25(4)31(21,29)30)9-15(13)8-17-14(2)26(11-22(27)28)19-6-5-16(23)10-18(17)19;1-12-15(16-10-14(22)3-4-18(16)25(12)11-20(26)27)8-13-2-5-19-17(9-13)21(23,24)6-7-30(19,28)29;1-12-16(17-10-15(22)5-6-19(17)25(12)11-21(26)27)8-14-4-7-20-18(9-14)23-13(2)24(3)30(20,28)29;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/h3-4,7-8,10-11,17H,5-6,9,12-13H2,1-2H3,(H,28,29);5-7,9-10H,8,11-12H2,1-4H3,(H,27,28);2-5,9-10H,6-8,11H2,1H3,(H,26,27);4-7,9-10H,8,11H2,1-3H3,(H,26,27);3-6,8-9H,7,10H2,1-2H3,(H,22,23)(H,25,26).

What are the key properties of 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?

2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 2185.40 g/mol, XLogP of 17.20, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-cyclopropyl-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(2,3-dimethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-6-yl)methyl]-5-fluoro-2-methylindol-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-[5-fluoro-2-methyl-3-[(2,4,7-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 159172861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).