3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

C44H38Cl2N8O9 — CID 157378939

About 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (PubChem CID 157378939) has the molecular formula C44H38Cl2N8O9 and a molecular weight of 893.74 g/mol. Its IUPAC name is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
• PubChem CID: 157378939
• Molecular Formula: C44H38Cl2N8O9
• Molecular Weight: 893.74 g/mol
• Exact Mass: 892.21
• IUPAC Name: 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)cc(Cl)nc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C=O)cc(Cl)nc12
• InChI: InChI=1S/C22H19ClN4O5.C22H19ClN4O4/c1-12-11-26(20(29)13-5-3-2-4-6-13)7-8-27(12)21(30)19(28)15-10-24-17-14(22(31)32)9-16(23)25-18(15)17;1-13-11-26(21(30)14-5-3-2-4-6-14)7-8-27(13)22(31)20(29)16-10-24-18-15(12-28)9-17(23)25-19(16)18/h2-6,9-10,12,24H,7-8,11H2,1H3,(H,31,32);2-6,9-10,12-13,24H,7-8,11H2,1H3/t12-;13-/m11/s1
• InChIKey: BKQMENUQWRADHQ-SEYGQARNSA-N
• XLogP: 5.05
• TPSA: 227.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.74
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?

The IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (CID 157378939) is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.

What is the SMILES notation for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?

The canonical SMILES for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)cc(Cl)nc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C=O)cc(Cl)nc12.

What is the InChIKey of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?

The InChIKey is BKQMENUQWRADHQ-SEYGQARNSA-N. The full InChI is InChI=1S/C22H19ClN4O5.C22H19ClN4O4/c1-12-11-26(20(29)13-5-3-2-4-6-13)7-8-27(12)21(30)19(28)15-10-24-17-14(22(31)32)9-16(23)25-18(15)17;1-13-11-26(21(30)14-5-3-2-4-6-14)7-8-27(13)22(31)20(29)16-10-24-18-15(12-28)9-17(23)25-19(16)18/h2-6,9-10,12,24H,7-8,11H2,1H3,(H,31,32);2-6,9-10,12-13,24H,7-8,11H2,1H3/t12-;13-/m11/s1.

What are the key properties of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 893.74 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 157378939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).