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

C30H27N3O5 — CID 3282949

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

3-(1H-indol-3-ylmethyl)-1-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3282949) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-(2-methoxyphenyl)-5-(2-methylphenyl)-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-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3282949
• Molecular Formula: C30H27N3O5
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.20
• IUPAC Name: 3-(1H-indol-3-ylmethyl)-1-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccccc1C1NC(Cc2c[nH]c3ccccc23)(C(=O)O)C2C(=O)N(c3ccccc3C)C(=O)C12
• InChI: InChI=1S/C30H27N3O5/c1-17-9-3-7-13-22(17)33-27(34)24-25(28(33)35)30(29(36)37,15-18-16-31-21-12-6-4-10-19(18)21)32-26(24)20-11-5-8-14-23(20)38-2/h3-14,16,24-26,31-32H,15H2,1-2H3,(H,36,37)
• InChIKey: XWWOCGXKZYUJLE-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 111.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-(2-methoxyphenyl)-5-(2-methylphenyl)-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-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3282949) is 3-(1H-indol-3-ylmethyl)-1-(2-methoxyphenyl)-5-(2-methylphenyl)-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-(2-methoxyphenyl)-5-(2-methylphenyl)-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-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccccc1C1NC(Cc2c[nH]c3ccccc23)(C(=O)O)C2C(=O)N(c3ccccc3C)C(=O)C12.

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

The InChIKey is XWWOCGXKZYUJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-17-9-3-7-13-22(17)33-27(34)24-25(28(33)35)30(29(36)37,15-18-16-31-21-12-6-4-10-19(18)21)32-26(24)20-11-5-8-14-23(20)38-2/h3-14,16,24-26,31-32H,15H2,1-2H3,(H,36,37).

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

3-(1H-indol-3-ylmethyl)-1-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 509.56 g/mol, XLogP of 4.00, 6 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)-1-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3282949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).