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

C142H109Cl5F6N18O5 — CID 159125174

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

2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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-phenylethyl]-6-methyl-3H-indole;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole (PubChem CID 159125174) has the molecular formula C142H109Cl5F6N18O5 and a molecular weight of 2438.81 g/mol. Its IUPAC name is 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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-phenylethyl]-6-methyl-3H-indole;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole.

Molecular Properties

• Compound Name: 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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-phenylethyl]-6-methyl-3H-indole;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole
• PubChem CID: 159125174
• Molecular Formula: C142H109Cl5F6N18O5
• Molecular Weight: 2438.81 g/mol
• Exact Mass: 2434.72
• IUPAC Name: 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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-phenylethyl]-6-methyl-3H-indole;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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(Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@@H](Cc1ccccc1)c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccccc1)c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2
• InChI: InChI=1S/2C29H23ClN6O.3C28H21ClF2N2O/c2*1-19-7-8-21-15-27(32-26(21)13-19)25(14-20-5-3-2-4-6-20)29-11-9-22(17-36(29)37)24-16-23(30)10-12-28(24)35-18-31-33-34-35;3*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*2-13,16-18,25H,14-15H2,1H3;3*2-13,16,21H,14-15H2,1H3/t25-;;2*21-;/m0.10./s1
• InChIKey: KGELKBIDEUTYQU-BXTBQHETSA-N
• XLogP: 31.81
• TPSA: 283.70 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2438.81
LogP ≤ 5	31.81
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-phenylethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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-phenylethyl]-6-methyl-3H-indole;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole?

The IUPAC name of 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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-phenylethyl]-6-methyl-3H-indole;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole (CID 159125174) is 2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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-phenylethyl]-6-methyl-3H-indole;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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-phenylethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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-phenylethyl]-6-methyl-3H-indole;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole?

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

The InChIKey is KGELKBIDEUTYQU-BXTBQHETSA-N. The full InChI is InChI=1S/2C29H23ClN6O.3C28H21ClF2N2O/c2*1-19-7-8-21-15-27(32-26(21)13-19)25(14-20-5-3-2-4-6-20)29-11-9-22(17-36(29)37)24-16-23(30)10-12-28(24)35-18-31-33-34-35;3*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*2-13,16-18,25H,14-15H2,1H3;3*2-13,16,21H,14-15H2,1H3/t25-;;2*21-;/m0.10./s1.

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

2-[(1S)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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-phenylethyl]-6-methyl-3H-indole;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole has a molecular weight of 2438.81 g/mol, XLogP of 31.81, 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-phenylethyl]-6-methyl-3H-indole;2-[(1R)-1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-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-phenylethyl]-6-methyl-3H-indole;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole is sourced from PubChem (CID 159125174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).