ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate

C28H36Cl3N5O5 — CID 70107185

About ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate

ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate (PubChem CID 70107185) has the molecular formula C28H36Cl3N5O5 and a molecular weight of 628.99 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate
• PubChem CID: 70107185
• Molecular Formula: C28H36Cl3N5O5
• Molecular Weight: 628.99 g/mol
• Exact Mass: 627.18
• IUPAC Name: ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C=NNC(=O)OC(Cl)(Cl)Cl)cc2n1CC
• InChI: InChI=1S/C28H36Cl3N5O5/c1-3-35-22(16-20-10-9-19(15-24(20)35)17-32-33-27(39)41-28(29,30)31)12-11-21-7-5-14-36(21)26(38)23-8-6-13-34(23)18-25(37)40-4-2/h9-10,15-17,21,23H,3-8,11-14,18H2,1-2H3,(H,33,39)/t21-,23+/m0/s1
• InChIKey: NFSSAVKVOJEVRA-JTHBVZDNSA-N
• XLogP: 5.00
• TPSA: 105.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.99
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?

The IUPAC name of ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate (CID 70107185) is ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate is CCOC(=O)CN1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C=NNC(=O)OC(Cl)(Cl)Cl)cc2n1CC.

What is the InChIKey of ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?

The InChIKey is NFSSAVKVOJEVRA-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H36Cl3N5O5/c1-3-35-22(16-20-10-9-19(15-24(20)35)17-32-33-27(39)41-28(29,30)31)12-11-21-7-5-14-36(21)26(38)23-8-6-13-34(23)18-25(37)40-4-2/h9-10,15-17,21,23H,3-8,11-14,18H2,1-2H3,(H,33,39)/t21-,23+/m0/s1.

What are the key properties of ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?

ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate has a molecular weight of 628.99 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 70107185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).