3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate

C41H28Br2Cl2N6O6 — CID 158009100

About 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate

3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate (PubChem CID 158009100) has the molecular formula C41H28Br2Cl2N6O6 and a molecular weight of 931.42 g/mol. Its IUPAC name is 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

• Compound Name: 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
• PubChem CID: 158009100
• Molecular Formula: C41H28Br2Cl2N6O6
• Molecular Weight: 931.42 g/mol
• Exact Mass: 927.98
• IUPAC Name: 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
• SMILES: COC(=O)C(=O)c1c(Cl)[nH]c2ccc(Br)cc12.NC(=O)Cc1c[nH]c2ccccc12.O=C1NC(=O)C(c2c(Cl)[nH]c3ccc(Br)cc23)=C1c1c[nH]c2ccccc12
• InChI: InChI=1S/C20H11BrClN3O2.C11H7BrClNO3.C10H10N2O/c21-9-5-6-14-11(7-9)15(18(22)24-14)17-16(19(26)25-20(17)27)12-8-23-13-4-2-1-3-10(12)13;1-17-11(16)9(15)8-6-4-5(12)2-3-7(6)14-10(8)13;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-8,23-24H,(H,25,26,27);2-4,14H,1H3;1-4,6,12H,5H2,(H2,11,13)
• InChIKey: FEQVZADAYMCZAH-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 195.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.42
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?

The IUPAC name of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate (CID 158009100) is 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate.

What is the SMILES notation for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?

The canonical SMILES for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c(Cl)[nH]c2ccc(Br)cc12.NC(=O)Cc1c[nH]c2ccccc12.O=C1NC(=O)C(c2c(Cl)[nH]c3ccc(Br)cc23)=C1c1c[nH]c2ccccc12.

What is the InChIKey of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?

The InChIKey is FEQVZADAYMCZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrClN3O2.C11H7BrClNO3.C10H10N2O/c21-9-5-6-14-11(7-9)15(18(22)24-14)17-16(19(26)25-20(17)27)12-8-23-13-4-2-1-3-10(12)13;1-17-11(16)9(15)8-6-4-5(12)2-3-7(6)14-10(8)13;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-8,23-24H,(H,25,26,27);2-4,14H,1H3;1-4,6,12H,5H2,(H2,11,13).

What are the key properties of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?

3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 931.42 g/mol, XLogP of 8.77, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 158009100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).