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

C30H31N3O6 — CID 3827711

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

1-(4-acetyloxyphenyl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3827711) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-(4-acetyloxyphenyl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-acetyloxyphenyl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3827711
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: 1-(4-acetyloxyphenyl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CC(=O)Oc1ccc(C2NC(Cc3c[nH]c4ccccc34)(C(=O)O)C3C(=O)N(C4CCCCC4)C(=O)C23)cc1
• InChI: InChI=1S/C30H31N3O6/c1-17(34)39-21-13-11-18(12-14-21)26-24-25(28(36)33(27(24)35)20-7-3-2-4-8-20)30(32-26,29(37)38)15-19-16-31-23-10-6-5-9-22(19)23/h5-6,9-14,16,20,24-26,31-32H,2-4,7-8,15H2,1H3,(H,37,38)
• InChIKey: VSQZFFGBWSGJMS-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-acetyloxyphenyl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3827711) is 1-(4-acetyloxyphenyl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(4-acetyloxyphenyl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(=O)Oc1ccc(C2NC(Cc3c[nH]c4ccccc34)(C(=O)O)C3C(=O)N(C4CCCCC4)C(=O)C23)cc1.

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

The InChIKey is VSQZFFGBWSGJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-17(34)39-21-13-11-18(12-14-21)26-24-25(28(36)33(27(24)35)20-7-3-2-4-8-20)30(32-26,29(37)38)15-19-16-31-23-10-6-5-9-22(19)23/h5-6,9-14,16,20,24-26,31-32H,2-4,7-8,15H2,1H3,(H,37,38).

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

1-(4-acetyloxyphenyl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 529.59 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyloxyphenyl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3827711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).