methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate

C28H25Cl2FN4O4 — CID 129028988

About methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate

methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate (PubChem CID 129028988) has the molecular formula C28H25Cl2FN4O4 and a molecular weight of 571.44 g/mol. Its IUPAC name is methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate
• PubChem CID: 129028988
• Molecular Formula: C28H25Cl2FN4O4
• Molecular Weight: 571.44 g/mol
• Exact Mass: 570.12
• IUPAC Name: methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate
• SMILES: COC(=O)c1ccc(C2C[C@@H]3N[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@@H](c4cccc(Cl)c4F)[C@@H]3N2)c(N)c1OC
• InChI: InChI=1S/C28H25Cl2FN4O4/c1-38-25-15(26(36)39-2)8-7-13(23(25)32)18-11-20-24(33-18)21(14-4-3-5-17(30)22(14)31)28(35-20)16-9-6-12(29)10-19(16)34-27(28)37/h3-10,18,20-21,24,33,35H,11,32H2,1-2H3,(H,34,37)/t18?,20-,21-,24+,28+/m0/s1
• InChIKey: COHNBVBZIVCYRO-IVBPIFDBSA-N
• XLogP: 4.52
• TPSA: 114.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.44
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate?

The IUPAC name of methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate (CID 129028988) is methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate.

What is the SMILES notation for methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate?

The canonical SMILES for methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate is COC(=O)c1ccc(C2C[C@@H]3N[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@@H](c4cccc(Cl)c4F)[C@@H]3N2)c(N)c1OC.

What is the InChIKey of methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate?

The InChIKey is COHNBVBZIVCYRO-IVBPIFDBSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O4/c1-38-25-15(26(36)39-2)8-7-13(23(25)32)18-11-20-24(33-18)21(14-4-3-5-17(30)22(14)31)28(35-20)16-9-6-12(29)10-19(16)34-27(28)37/h3-10,18,20-21,24,33,35H,11,32H2,1-2H3,(H,34,37)/t18?,20-,21-,24+,28+/m0/s1.

What are the key properties of methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate?

methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate has a molecular weight of 571.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate is sourced from PubChem (CID 129028988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).