methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate

C30H25Cl2FN4O8 — CID 162109582

About methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate

methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate (PubChem CID 162109582) has the molecular formula C30H25Cl2FN4O8 and a molecular weight of 659.45 g/mol. Its IUPAC name is methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate
• PubChem CID: 162109582
• Molecular Formula: C30H25Cl2FN4O8
• Molecular Weight: 659.45 g/mol
• Exact Mass: 658.10
• IUPAC Name: methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate
• SMILES: CCCN1[C@@H](CC(=O)c2ccc(C(=O)OC)cc2[N+](=O)[O-])C([N+](=O)[O-])[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C30H25Cl2FN4O8/c1-3-11-35-23(14-24(38)17-9-7-15(28(39)45-2)12-22(17)36(41)42)27(37(43)44)25(18-5-4-6-20(32)26(18)33)30(35)19-10-8-16(31)13-21(19)34-29(30)40/h4-10,12-13,23,25,27H,3,11,14H2,1-2H3,(H,34,40)/t23-,25-,27?,30+/m0/s1
• InChIKey: QMDRMAWOYJVCGV-TUINAJRYSA-N
• XLogP: 5.77
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.45
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate?

The IUPAC name of methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate (CID 162109582) is methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate.

What is the SMILES notation for methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate?

The canonical SMILES for methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate is CCCN1[C@@H](CC(=O)c2ccc(C(=O)OC)cc2[N+](=O)[O-])C([N+](=O)[O-])[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate?

The InChIKey is QMDRMAWOYJVCGV-TUINAJRYSA-N. The full InChI is InChI=1S/C30H25Cl2FN4O8/c1-3-11-35-23(14-24(38)17-9-7-15(28(39)45-2)12-22(17)36(41)42)27(37(43)44)25(18-5-4-6-20(32)26(18)33)30(35)19-10-8-16(31)13-21(19)34-29(30)40/h4-10,12-13,23,25,27H,3,11,14H2,1-2H3,(H,34,40)/t23-,25-,27?,30+/m0/s1.

What are the key properties of methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate?

methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate has a molecular weight of 659.45 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate is sourced from PubChem (CID 162109582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).