3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C24H23ClN4O5 — CID 6573769

About 3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 6573769) has the molecular formula C24H23ClN4O5 and a molecular weight of 482.92 g/mol. Its IUPAC name is 3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• PubChem CID: 6573769
• Molecular Formula: C24H23ClN4O5
• Molecular Weight: 482.92 g/mol
• Exact Mass: 482.14
• IUPAC Name: 3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• SMILES: COc1ccc(CN2C(=O)[C@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C24H23ClN4O5/c1-34-14-5-2-12(3-6-14)11-29-21(31)19-17(8-9-18(26)30)28-24(20(19)22(29)32)15-10-13(25)4-7-16(15)27-23(24)33/h2-7,10,17,19-20,28H,8-9,11H2,1H3,(H2,26,30)(H,27,33)/t17-,19-,20-,24+/m0/s1
• InChIKey: PPCQBNMKPYVVMJ-TYZOXTDXSA-N
• XLogP: 1.53
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.92
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 6573769) is 3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

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

The canonical SMILES for 3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is COc1ccc(CN2C(=O)[C@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1.

What is the InChIKey of 3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The InChIKey is PPCQBNMKPYVVMJ-TYZOXTDXSA-N. The full InChI is InChI=1S/C24H23ClN4O5/c1-34-14-5-2-12(3-6-14)11-29-21(31)19-17(8-9-18(26)30)28-24(20(19)22(29)32)15-10-13(25)4-7-16(15)27-23(24)33/h2-7,10,17,19-20,28H,8-9,11H2,1H3,(H2,26,30)(H,27,33)/t17-,19-,20-,24+/m0/s1.

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

3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 482.92 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 6573769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).