2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole

C₁₄₂H₁₀₅Cl₅F₁₀N₁₈O₅ — CID 159913425

About 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole

2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole (PubChem CID 159913425) has the molecular formula C₁₄₂H₁₀₅Cl₅F₁₀N₁₈O₅ and a molecular weight of 2510.77 g/mol. Its IUPAC name is 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole.

Molecular Properties

• Compound Name: 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole
• PubChem CID: 159913425
• Molecular Formula: C₁₄₂H₁₀₅Cl₅F₁₀N₁₈O₅
• Molecular Weight: 2510.77 g/mol
• Exact Mass: 2506.68
• IUPAC Name: 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole
• SMILES: Cc1ccc2c(c1)N=C(C(Cc1ccccc1)c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@@H](Cc1ccc(F)cc1)c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@@H](Cc1ccc(F)cc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccc(F)cc1)c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccc(F)cc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2
• InChI: InChI=1S/2C29H22ClFN6O.2C28H20ClF3N2O.C28H21ClF2N2O/c2*1-18-2-5-20-14-27(33-26(20)12-18)25(13-19-3-8-23(31)9-4-19)29-10-6-21(16-37(29)38)24-15-22(30)7-11-28(24)36-17-32-34-35-36;2*1-16-2-5-18-14-25(33-24(18)12-16)21(13-17-3-7-20(30)8-4-17)26-11-6-19(15-34(26)35)27-23(31)10-9-22(29)28(27)32;1-17-7-8-19-15-25(32-24(19)13-17)21(14-18-5-3-2-4-6-18)26-12-9-20(16-33(26)34)27-23(30)11-10-22(29)28(27)31/h2*2-12,15-17,25H,13-14H2,1H3;2*2-12,15,21H,13-14H2,1H3;2-13,16,21H,14-15H2,1H3/t2*25-;2*21-;/m1010./s1
• InChIKey: NXLWEXOUMPETIH-RYDIJWRASA-N
• XLogP: 32.36
• TPSA: 283.70 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2510.77
LogP ≤ 5	32.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole?

The IUPAC name of 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole (CID 159913425) is 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole.

What is the SMILES notation for 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole?

The canonical SMILES for 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole is Cc1ccc2c(c1)N=C(C(Cc1ccccc1)c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@@H](Cc1ccc(F)cc1)c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@@H](Cc1ccc(F)cc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccc(F)cc1)c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccc(F)cc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.

What is the InChIKey of 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole?

The InChIKey is NXLWEXOUMPETIH-RYDIJWRASA-N. The full InChI is InChI=1S/2C29H22ClFN6O.2C28H20ClF3N2O.C28H21ClF2N2O/c2*1-18-2-5-20-14-27(33-26(20)12-18)25(13-19-3-8-23(31)9-4-19)29-10-6-21(16-37(29)38)24-15-22(30)7-11-28(24)36-17-32-34-35-36;2*1-16-2-5-18-14-25(33-24(18)12-16)21(13-17-3-7-20(30)8-4-17)26-11-6-19(15-34(26)35)27-23(31)10-9-22(29)28(27)32;1-17-7-8-19-15-25(32-24(19)13-17)21(14-18-5-3-2-4-6-18)26-12-9-20(16-33(26)34)27-23(30)11-10-22(29)28(27)31/h2*2-12,15-17,25H,13-14H2,1H3;2*2-12,15,21H,13-14H2,1H3;2-13,16,21H,14-15H2,1H3/t2*25-;2*21-;/m1010./s1.

What are the key properties of 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole?

2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole has a molecular weight of 2510.77 g/mol, XLogP of 32.36, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole is sourced from PubChem (CID 159913425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159913425 — identifiers, structure, computed properties (public domain)

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