ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane

C35H35Cl2FN4O6 — CID 161485262

About ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane

ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane (PubChem CID 161485262) has the molecular formula C35H35Cl2FN4O6 and a molecular weight of 697.59 g/mol. Its IUPAC name is ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane.

Molecular Properties

• Compound Name: ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane
• PubChem CID: 161485262
• Molecular Formula: C35H35Cl2FN4O6
• Molecular Weight: 697.59 g/mol
• Exact Mass: 696.19
• IUPAC Name: ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane
• SMILES: C.CCOC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)c([N+](=O)[O-])c1C
• InChI: InChI=1S/C34H31Cl2FN4O6.CH4/c1-3-47-32(43)20-10-12-26(30(17(20)2)41(45)46)39-14-13-25-27(31(39)42)28(21-5-4-6-23(36)29(21)37)34(40(25)16-18-7-8-18)22-11-9-19(35)15-24(22)38-33(34)44;/h4-6,9-12,15,18,25,27-28H,3,7-8,13-14,16H2,1-2H3,(H,38,44);1H4/t25-,27+,28-,34+;/m0./s1
• InChIKey: WEWWZFWPVIUHSC-MFAGLJBESA-N
• XLogP: 7.24
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.59
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
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-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane?

The IUPAC name of ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane (CID 161485262) is ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane.

What is the SMILES notation for ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane?

The canonical SMILES for ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane is C.CCOC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)c([N+](=O)[O-])c1C.

What is the InChIKey of ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane?

The InChIKey is WEWWZFWPVIUHSC-MFAGLJBESA-N. The full InChI is InChI=1S/C34H31Cl2FN4O6.CH4/c1-3-47-32(43)20-10-12-26(30(17(20)2)41(45)46)39-14-13-25-27(31(39)42)28(21-5-4-6-23(36)29(21)37)34(40(25)16-18-7-8-18)22-11-9-19(35)15-24(22)38-33(34)44;/h4-6,9-12,15,18,25,27-28H,3,7-8,13-14,16H2,1-2H3,(H,38,44);1H4/t25-,27+,28-,34+;/m0./s1.

What are the key properties of ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane?

ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane has a molecular weight of 697.59 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane is sourced from PubChem (CID 161485262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).