2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C44H40F2N6O8S2 — CID 159576866

About 2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 159576866) has the molecular formula C44H40F2N6O8S2 and a molecular weight of 882.97 g/mol. Its IUPAC name is 2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• PubChem CID: 159576866
• Molecular Formula: C44H40F2N6O8S2
• Molecular Weight: 882.97 g/mol
• Exact Mass: 882.23
• IUPAC Name: 2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• SMILES: Cc1c(Cc2ncn(C)c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ncn(C)c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/2C22H20FN3O4S/c2*1-14-17(18-10-15(23)8-9-20(18)26(14)12-21(27)28)11-19-22(25(2)13-24-19)31(29,30)16-6-4-3-5-7-16/h2*3-10,13H,11-12H2,1-2H3,(H,27,28)
• InChIKey: MINBZPLPDBTCMI-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 188.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.97
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 159576866) is 2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ncn(C)c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2ncn(C)c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The InChIKey is MINBZPLPDBTCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20FN3O4S/c2*1-14-17(18-10-15(23)8-9-20(18)26(14)12-21(27)28)11-19-22(25(2)13-24-19)31(29,30)16-6-4-3-5-7-16/h2*3-10,13H,11-12H2,1-2H3,(H,27,28).

What are the key properties of 2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 882.97 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 159576866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).