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-[(2,4-dimethyl-1,1-dioxo-3H-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

C64H64F3N9O12S3 — CID 158043932

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-[(2,4-dimethyl-1,1-dioxo-3H-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-[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-[(2,4-dimethyl-1,1-dioxo-3H-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 (PubChem CID 158043932) has the molecular formula C64H64F3N9O12S3 and a molecular weight of 1304.46 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-[(2,4-dimethyl-1,1-dioxo-3H-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.

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-[(2,4-dimethyl-1,1-dioxo-3H-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
• PubChem CID: 158043932
• Molecular Formula: C64H64F3N9O12S3
• Molecular Weight: 1304.46 g/mol
• Exact Mass: 1303.38
• 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-[(2,4-dimethyl-1,1-dioxo-3H-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
• 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(C)CN(C2CC2)S3(=O)=O)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C23H24FN3O4S.C21H22FN3O4S.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;1-13-16(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;1-11-15(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);4-7,9-10H,8,11-12H2,1-3H3,(H,26,27);3-6,8-9H,7,10H2,1-2H3,(H,22,23)(H,25,26)
• InChIKey: FIRITYVZZVDRFZ-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 266.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.46
LogP ≤ 5	9.41
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-[(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-[(2,4-dimethyl-1,1-dioxo-3H-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?

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-[(2,4-dimethyl-1,1-dioxo-3H-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 (CID 158043932) 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-[(2,4-dimethyl-1,1-dioxo-3H-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.

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-[(2,4-dimethyl-1,1-dioxo-3H-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?

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-[(2,4-dimethyl-1,1-dioxo-3H-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 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(C)CN(C2CC2)S3(=O)=O)c2cc(F)ccc2n1CC(=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-[(2,4-dimethyl-1,1-dioxo-3H-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?

The InChIKey is FIRITYVZZVDRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S.C21H22FN3O4S.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;1-13-16(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;1-11-15(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);4-7,9-10H,8,11-12H2,1-3H3,(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-[(2,4-dimethyl-1,1-dioxo-3H-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-[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-[(2,4-dimethyl-1,1-dioxo-3H-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 has a molecular weight of 1304.46 g/mol, XLogP of 9.41, 13 rotatable bonds, 4 hydrogen bond donors, and 15 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-[(2,4-dimethyl-1,1-dioxo-3H-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 is sourced from PubChem (CID 158043932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).