ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate

C25H23ClN4O6 — CID 29094132

About ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate

ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (PubChem CID 29094132) has the molecular formula C25H23ClN4O6 and a molecular weight of 510.93 g/mol. Its IUPAC name is ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
• PubChem CID: 29094132
• Molecular Formula: C25H23ClN4O6
• Molecular Weight: 510.93 g/mol
• Exact Mass: 510.13
• IUPAC Name: ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C25H23ClN4O6/c1-3-36-23(34)12-4-6-13(7-5-12)30-21(32)18-16(10-17(27)31)29-25(19(18)22(30)33)14-8-9-15(26)11(2)20(14)28-24(25)35/h4-9,16,18-19,29H,3,10H2,1-2H3,(H2,27,31)(H,28,35)/t16-,18+,19-,25+/m0/s1
• InChIKey: VTGHXFNCEBBMSE-VDLCSRDCSA-N
• XLogP: 1.63
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.93
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The IUPAC name of ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (CID 29094132) is ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate.

What is the SMILES notation for ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The canonical SMILES for ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The InChIKey is VTGHXFNCEBBMSE-VDLCSRDCSA-N. The full InChI is InChI=1S/C25H23ClN4O6/c1-3-36-23(34)12-4-6-13(7-5-12)30-21(32)18-16(10-17(27)31)29-25(19(18)22(30)33)14-8-9-15(26)11(2)20(14)28-24(25)35/h4-9,16,18-19,29H,3,10H2,1-2H3,(H2,27,31)(H,28,35)/t16-,18+,19-,25+/m0/s1.

What are the key properties of ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate has a molecular weight of 510.93 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate is sourced from PubChem (CID 29094132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).