tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole

C143H105Cl5F10N24O4 — CID 158714315

About tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole

tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole (PubChem CID 158714315) has the molecular formula C143H105Cl5F10N24O4 and a molecular weight of 2590.82 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole.

Molecular Properties

• Compound Name: tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole
• PubChem CID: 158714315
• Molecular Formula: C143H105Cl5F10N24O4
• Molecular Weight: 2590.82 g/mol
• Exact Mass: 2586.70
• IUPAC Name: tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole
• SMILES: CC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C2=Nc3cc(F)ccc3C2)nc1.Fc1ccc2c(c1)N=C(C(Cc1ccccc1)c1ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn1)C2.Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C2=Nc3cc(F)ccc3C2)nc1.[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](Cc1ccccc1)C1=Nc2cc(F)ccc2C1.[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](Cc1ccccc1)C1=Nc2cc(F)ccc2C1
• InChI: InChI=1S/C32H28ClF2N3O2.2C28H19ClF2N6O.C28H19ClF2N6.C27H20ClF2N3/c1-32(2,3)40-31(39)38-26-14-12-24(33)30(35)29(26)21-10-13-25(36-18-21)23(15-19-7-5-4-6-8-19)28-16-20-9-11-22(34)17-27(20)37-28;2*29-22-9-11-26(36-16-32-34-35-36)27(28(22)31)19-7-10-25(37(38)15-19)21(12-17-4-2-1-3-5-17)24-13-18-6-8-20(30)14-23(18)33-24;29-22-9-11-26(37-16-33-35-36-37)27(28(22)31)19-7-10-23(32-15-19)21(12-17-4-2-1-3-5-17)25-13-18-6-8-20(30)14-24(18)34-25;28-21-9-10-22(31)26(27(21)30)18-7-11-23(32-15-18)20(12-16-4-2-1-3-5-16)25-13-17-6-8-19(29)14-24(17)33-25/h4-14,17-18,23H,15-16H2,1-3H3,(H,38,39);2*1-11,14-16,21H,12-13H2;1-11,14-16,21H,12-13H2;1-11,14-15,20H,12-13,31H2/t;2*21-;;/m.10../s1
• InChIKey: IJCSWKDBVMBUJI-YADUDXTGSA-N
• XLogP: 33.01
• TPSA: 349.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2590.82
LogP ≤ 5	33.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole?

The IUPAC name of tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole (CID 158714315) is tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole.

What is the SMILES notation for tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole?

The canonical SMILES for tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole is CC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C2=Nc3cc(F)ccc3C2)nc1.Fc1ccc2c(c1)N=C(C(Cc1ccccc1)c1ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn1)C2.Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C2=Nc3cc(F)ccc3C2)nc1.[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](Cc1ccccc1)C1=Nc2cc(F)ccc2C1.[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](Cc1ccccc1)C1=Nc2cc(F)ccc2C1.

What is the InChIKey of tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole?

The InChIKey is IJCSWKDBVMBUJI-YADUDXTGSA-N. The full InChI is InChI=1S/C32H28ClF2N3O2.2C28H19ClF2N6O.C28H19ClF2N6.C27H20ClF2N3/c1-32(2,3)40-31(39)38-26-14-12-24(33)30(35)29(26)21-10-13-25(36-18-21)23(15-19-7-5-4-6-8-19)28-16-20-9-11-22(34)17-27(20)37-28;2*29-22-9-11-26(36-16-32-34-35-36)27(28(22)31)19-7-10-25(37(38)15-19)21(12-17-4-2-1-3-5-17)24-13-18-6-8-20(30)14-23(18)33-24;29-22-9-11-26(37-16-33-35-36-37)27(28(22)31)19-7-10-23(32-15-19)21(12-17-4-2-1-3-5-17)25-13-18-6-8-20(30)14-24(18)34-25;28-21-9-10-22(31)26(27(21)30)18-7-11-23(32-15-18)20(12-16-4-2-1-3-5-16)25-13-17-6-8-19(29)14-24(17)33-25/h4-14,17-18,23H,15-16H2,1-3H3,(H,38,39);2*1-11,14-16,21H,12-13H2;1-11,14-16,21H,12-13H2;1-11,14-15,20H,12-13,31H2/t;2*21-;;/m.10../s1.

What are the key properties of tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole?

tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole has a molecular weight of 2590.82 g/mol, XLogP of 33.01, 29 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]phenyl]carbamate;4-chloro-3-fluoro-2-[6-[1-(6-fluoro-3H-indol-2-yl)-2-phenylethyl]-3-pyridinyl]aniline;2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-3H-indole;2-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-6-fluoro-3H-indole is sourced from PubChem (CID 158714315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).