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

C33H39N3O5 — CID 5165316

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

3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5165316) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 5165316
• Molecular Formula: C33H39N3O5
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.29
• IUPAC Name: 3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCCCC=CCCN1C(=O)C2C(c3ccc(OCCC)cc3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O
• InChI: InChI=1S/C33H39N3O5/c1-3-5-6-7-8-11-18-36-30(37)27-28(31(36)38)33(32(39)40,20-23-21-34-26-13-10-9-12-25(23)26)35-29(27)22-14-16-24(17-15-22)41-19-4-2/h7-10,12-17,21,27-29,34-35H,3-6,11,18-20H2,1-2H3,(H,39,40)
• InChIKey: JAVMIUHINNNTQH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 111.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-5-oct-3-enyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5165316) is 3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

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

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

The InChIKey is JAVMIUHINNNTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-3-5-6-7-8-11-18-36-30(37)27-28(31(36)38)33(32(39)40,20-23-21-34-26-13-10-9-12-25(23)26)35-29(27)22-14-16-24(17-15-22)41-19-4-2/h7-10,12-17,21,27-29,34-35H,3-6,11,18-20H2,1-2H3,(H,39,40).

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

3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 557.69 g/mol, XLogP of 5.40, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5165316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).