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

C28H30BrN3O6 — CID 4600395

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

1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4600395) has the molecular formula C28H30BrN3O6 and a molecular weight of 584.47 g/mol. Its IUPAC name is 1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-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-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 4600395
• Molecular Formula: C28H30BrN3O6
• Molecular Weight: 584.47 g/mol
• Exact Mass: 583.13
• IUPAC Name: 1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCCCN1C(=O)C2C(c3cc(Br)c(OC)c(OC)c3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O
• InChI: InChI=1S/C28H30BrN3O6/c1-4-5-10-32-25(33)21-22(26(32)34)28(27(35)36,13-16-14-30-19-9-7-6-8-17(16)19)31-23(21)15-11-18(29)24(38-3)20(12-15)37-2/h6-9,11-12,14,21-23,30-31H,4-5,10,13H2,1-3H3,(H,35,36)
• InChIKey: WKRAXADOPHHAHW-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
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 1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-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-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4600395) is 1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-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-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-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-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3cc(Br)c(OC)c(OC)c3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O.

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

The InChIKey is WKRAXADOPHHAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O6/c1-4-5-10-32-25(33)21-22(26(32)34)28(27(35)36,13-16-14-30-19-9-7-6-8-17(16)19)31-23(21)15-11-18(29)24(38-3)20(12-15)37-2/h6-9,11-12,14,21-23,30-31H,4-5,10,13H2,1-3H3,(H,35,36).

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

1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-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 584.47 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-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 4600395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).