ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate

C32H29Cl2F2N3O6 — CID 118439544

About ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate

ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate (PubChem CID 118439544) has the molecular formula C32H29Cl2F2N3O6 and a molecular weight of 660.50 g/mol. Its IUPAC name is ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate
• PubChem CID: 118439544
• Molecular Formula: C32H29Cl2F2N3O6
• Molecular Weight: 660.50 g/mol
• Exact Mass: 659.14
• IUPAC Name: ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate
• SMILES: CCOC(=O)c1ccc([C@@H](O)C[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)N2CC2CC2)cc1
• InChI: InChI=1S/C32H29Cl2F2N3O6/c1-2-45-30(41)18-10-8-17(9-11-18)26(40)14-25-29(39(43)44)27(19-4-3-5-21(33)28(19)36)32(38(25)15-16-6-7-16)20-12-23(35)22(34)13-24(20)37-31(32)42/h3-5,8-13,16,25-27,29,40H,2,6-7,14-15H2,1H3,(H,37,42)/t25-,26-,27-,29+,32+/m0/s1
• InChIKey: ZFROCBZPVICDJB-IQNDDJKFSA-N
• XLogP: 6.24
• TPSA: 122.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.50
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate?

The IUPAC name of ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate (CID 118439544) is ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate.

What is the SMILES notation for ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate?

The canonical SMILES for ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate is CCOC(=O)c1ccc([C@@H](O)C[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)N2CC2CC2)cc1.

What is the InChIKey of ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate?

The InChIKey is ZFROCBZPVICDJB-IQNDDJKFSA-N. The full InChI is InChI=1S/C32H29Cl2F2N3O6/c1-2-45-30(41)18-10-8-17(9-11-18)26(40)14-25-29(39(43)44)27(19-4-3-5-21(33)28(19)36)32(38(25)15-16-6-7-16)20-12-23(35)22(34)13-24(20)37-31(32)42/h3-5,8-13,16,25-27,29,40H,2,6-7,14-15H2,1H3,(H,37,42)/t25-,26-,27-,29+,32+/m0/s1.

What are the key properties of ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate?

ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate has a molecular weight of 660.50 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate is sourced from PubChem (CID 118439544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).