ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole

C50H50F3N9O7 — CID 118021122

About ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole

ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole (PubChem CID 118021122) has the molecular formula C50H50F3N9O7 and a molecular weight of 946.00 g/mol. Its IUPAC name is ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole
• PubChem CID: 118021122
• Molecular Formula: C50H50F3N9O7
• Molecular Weight: 946.00 g/mol
• Exact Mass: 945.38
• IUPAC Name: ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole
• SMILES: CC1CCCCN1c1ccc(-c2nc(-c3ccc4c(ccn4C)c3)no2)cc1[N+](=O)[O-].CCOC(=O)c1cc2cc(-c3noc(-c4ccc(N5CCCCC5C)c(C(F)(F)F)c4)n3)c(OC)cc2[nH]1
• InChI: InChI=1S/C27H27F3N4O4.C23H23N5O3/c1-4-37-26(35)21-13-17-11-18(23(36-3)14-20(17)31-21)24-32-25(38-33-24)16-8-9-22(19(12-16)27(28,29)30)34-10-6-5-7-15(34)2;1-15-5-3-4-11-27(15)20-9-7-18(14-21(20)28(29)30)23-24-22(25-31-23)17-6-8-19-16(13-17)10-12-26(19)2/h8-9,11-15,31H,4-7,10H2,1-3H3;6-10,12-15H,3-5,11H2,1-2H3
• InChIKey: NPZHVTINEHLWIF-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 183.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.00
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole?

The IUPAC name of ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole (CID 118021122) is ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole.

What is the SMILES notation for ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole?

The canonical SMILES for ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole is CC1CCCCN1c1ccc(-c2nc(-c3ccc4c(ccn4C)c3)no2)cc1[N+](=O)[O-].CCOC(=O)c1cc2cc(-c3noc(-c4ccc(N5CCCCC5C)c(C(F)(F)F)c4)n3)c(OC)cc2[nH]1.

What is the InChIKey of ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole?

The InChIKey is NPZHVTINEHLWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4.C23H23N5O3/c1-4-37-26(35)21-13-17-11-18(23(36-3)14-20(17)31-21)24-32-25(38-33-24)16-8-9-22(19(12-16)27(28,29)30)34-10-6-5-7-15(34)2;1-15-5-3-4-11-27(15)20-9-7-18(14-21(20)28(29)30)23-24-22(25-31-23)17-6-8-19-16(13-17)10-12-26(19)2/h8-9,11-15,31H,4-7,10H2,1-3H3;6-10,12-15H,3-5,11H2,1-2H3.

What are the key properties of ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole?

ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole has a molecular weight of 946.00 g/mol, XLogP of 11.65, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methoxy-5-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate;3-(1-methylindol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 118021122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).