ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate

C106H102Cl8F12N8O13 — CID 157162559

About ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate

ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate (PubChem CID 157162559) has the molecular formula C106H102Cl8F12N8O13 and a molecular weight of 2207.62 g/mol. Its IUPAC name is ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate
• PubChem CID: 157162559
• Molecular Formula: C106H102Cl8F12N8O13
• Molecular Weight: 2207.62 g/mol
• Exact Mass: 2202.49
• IUPAC Name: ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate
• SMILES: CCOC(=O)C1[C@H]2CN(C(=O)c3ccc(Cl)c(Cc4cc5c(C)cc(C(F)(F)F)cc5n4C)c3Cl)C[C@@H]12.CCOC(=O)CC1CN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)C1.COC(=O)C1CN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CCC1O.COC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1
• InChI: InChI=1S/C27H25Cl2F3N2O3.C27H27Cl2F3N2O3.C26H25Cl2F3N2O4.C26H25Cl2F3N2O3/c1-4-37-26(36)23-19-11-34(12-20(19)23)25(35)16-5-6-21(28)18(24(16)29)10-15-9-17-13(2)7-14(27(30,31)32)8-22(17)33(15)3;1-15-10-17(27(30,31)32)12-23-20(15)13-18(33(23)2)14-21-22(28)5-4-19(25(21)29)26(36)34-8-6-16(7-9-34)11-24(35)37-3;1-13-8-14(26(29,30)31)9-21-17(13)10-15(32(21)2)11-18-20(27)5-4-16(23(18)28)24(35)33-7-6-22(34)19(12-33)25(36)37-3;1-4-36-23(34)8-15-12-33(13-15)25(35)18-5-6-21(27)20(24(18)28)11-17-10-19-14(2)7-16(26(29,30)31)9-22(19)32(17)3/h5-9,19-20,23H,4,10-12H2,1-3H3;4-5,10,12-13,16H,6-9,11,14H2,1-3H3;4-5,8-10,19,22,34H,6-7,11-12H2,1-3H3;5-7,9-10,15H,4,8,11-13H2,1-3H3/t19-,20+,23?
• InChIKey: AMNSXNXYCXNYKG-WUUBVJGCSA-N
• XLogP: 24.93
• TPSA: 226.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2207.62
LogP ≤ 5	24.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate?

The IUPAC name of ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate (CID 157162559) is ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate.

What is the SMILES notation for ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate?

The canonical SMILES for ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate is CCOC(=O)C1[C@H]2CN(C(=O)c3ccc(Cl)c(Cc4cc5c(C)cc(C(F)(F)F)cc5n4C)c3Cl)C[C@@H]12.CCOC(=O)CC1CN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)C1.COC(=O)C1CN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CCC1O.COC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.

What is the InChIKey of ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate?

The InChIKey is AMNSXNXYCXNYKG-WUUBVJGCSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O3.C27H27Cl2F3N2O3.C26H25Cl2F3N2O4.C26H25Cl2F3N2O3/c1-4-37-26(36)23-19-11-34(12-20(19)23)25(35)16-5-6-21(28)18(24(16)29)10-15-9-17-13(2)7-14(27(30,31)32)8-22(17)33(15)3;1-15-10-17(27(30,31)32)12-23-20(15)13-18(33(23)2)14-21-22(28)5-4-19(25(21)29)26(36)34-8-6-16(7-9-34)11-24(35)37-3;1-13-8-14(26(29,30)31)9-21-17(13)10-15(32(21)2)11-18-20(27)5-4-16(23(18)28)24(35)33-7-6-22(34)19(12-33)25(36)37-3;1-4-36-23(34)8-15-12-33(13-15)25(35)18-5-6-21(27)20(24(18)28)11-17-10-19-14(2)7-16(26(29,30)31)9-22(19)32(17)3/h5-9,19-20,23H,4,10-12H2,1-3H3;4-5,10,12-13,16H,6-9,11,14H2,1-3H3;4-5,8-10,19,22,34H,6-7,11-12H2,1-3H3;5-7,9-10,15H,4,8,11-13H2,1-3H3/t19-,20+,23?;;;.

What are the key properties of ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate?

ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate has a molecular weight of 2207.62 g/mol, XLogP of 24.93, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]azetidin-3-yl]acetate;methyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-4-hydroxypiperidine-3-carboxylate;methyl 2-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 157162559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).