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

C32H28Cl2FN5O6 — CID 129028761

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

ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate (PubChem CID 129028761) has the molecular formula C32H28Cl2FN5O6 and a molecular weight of 668.51 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-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate.

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-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate
• PubChem CID: 129028761
• Molecular Formula: C32H28Cl2FN5O6
• Molecular Weight: 668.51 g/mol
• Exact Mass: 667.14
• IUPAC Name: ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate
• SMILES: CCOC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4nc(Cl)ccc42)N3CC2CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C32H28Cl2FN5O6/c1-2-46-30(42)17-8-10-21(23(14-17)40(44)45)38-13-12-22-25(29(38)41)26(18-4-3-5-20(33)27(18)35)32(39(22)15-16-6-7-16)19-9-11-24(34)36-28(19)37-31(32)43/h3-5,8-11,14,16,22,25-26H,2,6-7,12-13,15H2,1H3,(H,36,37,43)/t22-,25+,26-,32+/m0/s1
• InChIKey: DARGVJZWPGSMQV-UCBBGVNRSA-N
• XLogP: 5.69
• TPSA: 134.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.51
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate?

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-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate (CID 129028761) is ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate.

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-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate?

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-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate is CCOC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4nc(Cl)ccc42)N3CC2CC2)c([N+](=O)[O-])c1.

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-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate?

The InChIKey is DARGVJZWPGSMQV-UCBBGVNRSA-N. The full InChI is InChI=1S/C32H28Cl2FN5O6/c1-2-46-30(42)17-8-10-21(23(14-17)40(44)45)38-13-12-22-25(29(38)41)26(18-4-3-5-20(33)27(18)35)32(39(22)15-16-6-7-16)19-9-11-24(34)36-28(19)37-31(32)43/h3-5,8-11,14,16,22,25-26H,2,6-7,12-13,15H2,1H3,(H,36,37,43)/t22-,25+,26-,32+/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-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate?

ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate has a molecular weight of 668.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate is sourced from PubChem (CID 129028761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).