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

C25H19BrN4O7S — CID 3753910

About 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(5-nitrofuran-2-yl)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-[(5-nitrofuran-2-yl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3753910) has the molecular formula C25H19BrN4O7S and a molecular weight of 599.42 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(5-nitrofuran-2-yl)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-[(5-nitrofuran-2-yl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3753910
• Molecular Formula: C25H19BrN4O7S
• Molecular Weight: 599.42 g/mol
• Exact Mass: 598.02
• IUPAC Name: 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(5-nitrofuran-2-yl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3ccc(Br)s3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1Cc1ccc([N+](=O)[O-])o1
• InChI: InChI=1S/C25H19BrN4O7S/c26-17-7-6-16(38-17)21-19-20(23(32)29(22(19)31)11-13-5-8-18(37-13)30(35)36)25(28-21,24(33)34)9-12-10-27-15-4-2-1-3-14(12)15/h1-8,10,19-21,27-28H,9,11H2,(H,33,34)
• InChIKey: ITRPCFHDQALTQI-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 158.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.42
LogP ≤ 5	4.00
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 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(5-nitrofuran-2-yl)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-[(5-nitrofuran-2-yl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3753910) is 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(5-nitrofuran-2-yl)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-[(5-nitrofuran-2-yl)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-[(5-nitrofuran-2-yl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccc(Br)s3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1Cc1ccc([N+](=O)[O-])o1.

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

The InChIKey is ITRPCFHDQALTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O7S/c26-17-7-6-16(38-17)21-19-20(23(32)29(22(19)31)11-13-5-8-18(37-13)30(35)36)25(28-21,24(33)34)9-12-10-27-15-4-2-1-3-14(12)15/h1-8,10,19-21,27-28H,9,11H2,(H,33,34).

What are the key properties of 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(5-nitrofuran-2-yl)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-[(5-nitrofuran-2-yl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 599.42 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(5-nitrofuran-2-yl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3753910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).