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

C30H30N4O5 — CID 3701783

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

5-(2-anilinoethyl)-1-(4,5-dimethylfuran-2-yl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3701783) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 5-(2-anilinoethyl)-1-(4,5-dimethylfuran-2-yl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-anilinoethyl)-1-(4,5-dimethylfuran-2-yl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3701783
• Molecular Formula: C30H30N4O5
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.22
• IUPAC Name: 5-(2-anilinoethyl)-1-(4,5-dimethylfuran-2-yl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: Cc1cc(C2NC(Cc3c[nH]c4ccccc34)(C(=O)O)C3C(=O)N(CCNc4ccccc4)C(=O)C23)oc1C
• InChI: InChI=1S/C30H30N4O5/c1-17-14-23(39-18(17)2)26-24-25(28(36)34(27(24)35)13-12-31-20-8-4-3-5-9-20)30(33-26,29(37)38)15-19-16-32-22-11-7-6-10-21(19)22/h3-11,14,16,24-26,31-33H,12-13,15H2,1-2H3,(H,37,38)
• InChIKey: PQIDYGMMSTYURI-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 127.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(2-anilinoethyl)-1-(4,5-dimethylfuran-2-yl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3701783) is 5-(2-anilinoethyl)-1-(4,5-dimethylfuran-2-yl)-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 5-(2-anilinoethyl)-1-(4,5-dimethylfuran-2-yl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(2-anilinoethyl)-1-(4,5-dimethylfuran-2-yl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1cc(C2NC(Cc3c[nH]c4ccccc34)(C(=O)O)C3C(=O)N(CCNc4ccccc4)C(=O)C23)oc1C.

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

The InChIKey is PQIDYGMMSTYURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-17-14-23(39-18(17)2)26-24-25(28(36)34(27(24)35)13-12-31-20-8-4-3-5-9-20)30(33-26,29(37)38)15-19-16-32-22-11-7-6-10-21(19)22/h3-11,14,16,24-26,31-33H,12-13,15H2,1-2H3,(H,37,38).

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

5-(2-anilinoethyl)-1-(4,5-dimethylfuran-2-yl)-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 526.59 g/mol, XLogP of 3.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-anilinoethyl)-1-(4,5-dimethylfuran-2-yl)-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 3701783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).