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

C30H24N4O8 — CID 3821994

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

3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3821994) has the molecular formula C30H24N4O8 and a molecular weight of 568.54 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-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-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3821994
• Molecular Formula: C30H24N4O8
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.16
• IUPAC Name: 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COC(=O)c1ccc(C2NC(Cc3c[nH]c4ccccc34)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)cc1
• InChI: InChI=1S/C30H24N4O8/c1-42-28(37)17-11-9-16(10-12-17)25-23-24(27(36)33(26(23)35)19-5-4-6-20(13-19)34(40)41)30(32-25,29(38)39)14-18-15-31-22-8-3-2-7-21(18)22/h2-13,15,23-25,31-32H,14H2,1H3,(H,38,39)
• InChIKey: UPMWUSOVRIEAQE-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 171.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)-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-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3821994) is 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-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-(3-nitrophenyl)-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-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COC(=O)c1ccc(C2NC(Cc3c[nH]c4ccccc34)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)cc1.

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

The InChIKey is UPMWUSOVRIEAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O8/c1-42-28(37)17-11-9-16(10-12-17)25-23-24(27(36)33(26(23)35)19-5-4-6-20(13-19)34(40)41)30(32-25,29(38)39)14-18-15-31-22-8-3-2-7-21(18)22/h2-13,15,23-25,31-32H,14H2,1H3,(H,38,39).

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

3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 568.54 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3821994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).