3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

C25H23N3O7 — CID 162960799

About 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (PubChem CID 162960799) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• PubChem CID: 162960799
• Molecular Formula: C25H23N3O7
• Molecular Weight: 477.47 g/mol
• Exact Mass: 477.15
• IUPAC Name: 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• SMILES: Cc1ccc2c(c1)[C@@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2
• InChI: InChI=1S/C25H23N3O7/c1-12-2-4-15-14(8-12)25(24(33)26-15)21-20(16(27-25)5-7-19(29)30)22(31)28(23(21)32)10-13-3-6-17-18(9-13)35-11-34-17/h2-4,6,8-9,16,20-21,27H,5,7,10-11H2,1H3,(H,26,33)(H,29,30)/t16-,20+,21+,25-/m0/s1
• InChIKey: PFGHGTKBDRJXQS-PPUAZLSFSA-N
• XLogP: 1.51
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	1.51
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 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The IUPAC name of 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 162960799) is 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The canonical SMILES for 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is Cc1ccc2c(c1)[C@@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2.

What is the InChIKey of 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The InChIKey is PFGHGTKBDRJXQS-PPUAZLSFSA-N. The full InChI is InChI=1S/C25H23N3O7/c1-12-2-4-15-14(8-12)25(24(33)26-15)21-20(16(27-25)5-7-19(29)30)22(31)28(23(21)32)10-13-3-6-17-18(9-13)35-11-34-17/h2-4,6,8-9,16,20-21,27H,5,7,10-11H2,1H3,(H,26,33)(H,29,30)/t16-,20+,21+,25-/m0/s1.

What are the key properties of 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid has a molecular weight of 477.47 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is sourced from PubChem (CID 162960799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).