methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate

C27H23Cl2FN4O4 — CID 129271285

About methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate

methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate (PubChem CID 129271285) has the molecular formula C27H23Cl2FN4O4 and a molecular weight of 557.41 g/mol. Its IUPAC name is methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate
• PubChem CID: 129271285
• Molecular Formula: C27H23Cl2FN4O4
• Molecular Weight: 557.41 g/mol
• Exact Mass: 556.11
• IUPAC Name: methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate
• SMILES: COC(=O)c1ccc(N)c(C(=O)C[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@@H]2N)c1
• InChI: InChI=1S/C27H23Cl2FN4O4/c1-38-25(36)12-5-8-18(31)15(9-12)21(35)11-20-24(32)22(14-3-2-4-17(29)23(14)30)27(34-20)16-7-6-13(28)10-19(16)33-26(27)37/h2-10,20,22,24,34H,11,31-32H2,1H3,(H,33,37)/t20-,22-,24+,27+/m0/s1
• InChIKey: JAKODAACYSLQOM-ZMQLRHKASA-N
• XLogP: 4.00
• TPSA: 136.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.41
LogP ≤ 5	4.00
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-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate?

The IUPAC name of methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate (CID 129271285) is methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate.

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

The canonical SMILES for methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate is COC(=O)c1ccc(N)c(C(=O)C[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@@H]2N)c1.

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

The InChIKey is JAKODAACYSLQOM-ZMQLRHKASA-N. The full InChI is InChI=1S/C27H23Cl2FN4O4/c1-38-25(36)12-5-8-18(31)15(9-12)21(35)11-20-24(32)22(14-3-2-4-17(29)23(14)30)27(34-20)16-7-6-13(28)10-19(16)33-26(27)37/h2-10,20,22,24,34H,11,31-32H2,1H3,(H,33,37)/t20-,22-,24+,27+/m0/s1.

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

methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate has a molecular weight of 557.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate is sourced from PubChem (CID 129271285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).