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

C29H24BrN3O6S — CID 3753907

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

1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(4-methoxycarbonylphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3753907) has the molecular formula C29H24BrN3O6S and a molecular weight of 622.50 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(4-methoxycarbonylphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(4-methoxycarbonylphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3753907
• Molecular Formula: C29H24BrN3O6S
• Molecular Weight: 622.50 g/mol
• Exact Mass: 621.06
• IUPAC Name: 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(4-methoxycarbonylphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COC(=O)c1ccc(CN2C(=O)C3C(c4ccc(Br)s4)NC(Cc4c[nH]c5ccccc45)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C29H24BrN3O6S/c1-39-27(36)16-8-6-15(7-9-16)14-33-25(34)22-23(26(33)35)29(28(37)38,32-24(22)20-10-11-21(30)40-20)12-17-13-31-19-5-3-2-4-18(17)19/h2-11,13,22-24,31-32H,12,14H2,1H3,(H,37,38)
• InChIKey: SBMYWXZTZICHGN-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.50
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(4-methoxycarbonylphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3753907) is 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(4-methoxycarbonylphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(4-methoxycarbonylphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COC(=O)c1ccc(CN2C(=O)C3C(c4ccc(Br)s4)NC(Cc4c[nH]c5ccccc45)(C(=O)O)C3C2=O)cc1.

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

The InChIKey is SBMYWXZTZICHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O6S/c1-39-27(36)16-8-6-15(7-9-16)14-33-25(34)22-23(26(33)35)29(28(37)38,32-24(22)20-10-11-21(30)40-20)12-17-13-31-19-5-3-2-4-18(17)19/h2-11,13,22-24,31-32H,12,14H2,1H3,(H,37,38).

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

1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(4-methoxycarbonylphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 622.50 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(4-methoxycarbonylphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3753907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).