3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C32H35N3O6 — CID 3756541

About 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3756541) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3756541
• Molecular Formula: C32H35N3O6
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.25
• IUPAC Name: 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCCCC=CCCN1C(=O)C2C(c3ccc(C(=O)OC)cc3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O
• InChI: InChI=1S/C32H35N3O6/c1-3-4-5-6-7-10-17-35-28(36)25-26(29(35)37)32(31(39)40,18-22-19-33-24-12-9-8-11-23(22)24)34-27(25)20-13-15-21(16-14-20)30(38)41-2/h6-9,11-16,19,25-27,33-34H,3-5,10,17-18H2,1-2H3,(H,39,40)
• InChIKey: DDBRISPYQHIGGN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3756541) is 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCC=CCCN1C(=O)C2C(c3ccc(C(=O)OC)cc3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O.

What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is DDBRISPYQHIGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-3-4-5-6-7-10-17-35-28(36)25-26(29(35)37)32(31(39)40,18-22-19-33-24-12-9-8-11-23(22)24)34-27(25)20-13-15-21(16-14-20)30(38)41-2/h6-9,11-16,19,25-27,33-34H,3-5,10,17-18H2,1-2H3,(H,39,40).

What are the key properties of 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 557.65 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3756541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).