3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C33H27N3O4 — CID 3759465

About 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3759465) has the molecular formula C33H27N3O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3759465
• Molecular Formula: C33H27N3O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.20
• IUPAC Name: 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: C#CCN1C(=O)C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O
• InChI: InChI=1S/C33H27N3O4/c1-2-18-36-30(37)27-28(31(36)38)33(32(39)40,19-24-20-34-26-11-7-6-10-25(24)26)35-29(27)23-16-14-22(15-17-23)13-12-21-8-4-3-5-9-21/h1,3-17,20,27-29,34-35H,18-19H2,(H,39,40)
• InChIKey: SZAPTMRJQSLYAD-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 102.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3759465) is 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is C#CCN1C(=O)C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O.

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

The InChIKey is SZAPTMRJQSLYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O4/c1-2-18-36-30(37)27-28(31(36)38)33(32(39)40,19-24-20-34-26-11-7-6-10-25(24)26)35-29(27)23-16-14-22(15-17-23)13-12-21-8-4-3-5-9-21/h1,3-17,20,27-29,34-35H,18-19H2,(H,39,40).

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

3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 529.60 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3759465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).