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

C22H19ClN4O5 — CID 59693800

IUPAC3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)cc(Cl)nc12
InChIInChI=1S/C22H19ClN4O5/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/h2-6,9-10,12,24H,7-8,11H2,1H3,(H,31,32)/t12-/m1/s1
InChIKeyVOJPIGMNUHMTAG-GFCCVEGCSA-N
MW454.87 g/mol
LogP2.47
Rot. Bonds4

About 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-carboxylic acid (PubChem CID 59693800) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 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-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
PubChem CID59693800
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)cc(Cl)nc12
InChIInChI=1S/C22H19ClN4O5/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/h2-6,9-10,12,24H,7-8,11H2,1H3,(H,31,32)/t12-/m1/s1
InChIKeyVOJPIGMNUHMTAG-GFCCVEGCSA-N
XLogP2.47
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-carboxylic acid (CID 59693800) is 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-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-carboxylic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)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-carboxylic acid?
The InChIKey is VOJPIGMNUHMTAG-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19ClN4O5/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/h2-6,9-10,12,24H,7-8,11H2,1H3,(H,31,32)/t12-/m1/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-carboxylic acid?
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 454.87 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-carboxylic acid is sourced from PubChem (CID 59693800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).