4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid

C28H24N4O5 — CID 5280132

IUPAC4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ccc(C(=O)O)cc3)nccc12
InChIInChI=1S/C28H24N4O5/c1-17-16-31(26(34)19-5-3-2-4-6-19)13-14-32(17)27(35)25(33)22-15-30-24-21(22)11-12-29-23(24)18-7-9-20(10-8-18)28(36)37/h2-12,15,17,30H,13-14,16H2,1H3,(H,36,37)/t17-/m1/s1
InChIKeyIGEGCGLJMPPGQS-QGZVFWFLSA-N
MW496.52 g/mol
LogP3.48
Rot. Bonds5

About 4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid

4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid (PubChem CID 5280132) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid
PubChem CID5280132
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ccc(C(=O)O)cc3)nccc12
InChIInChI=1S/C28H24N4O5/c1-17-16-31(26(34)19-5-3-2-4-6-19)13-14-32(17)27(35)25(33)22-15-30-24-21(22)11-12-29-23(24)18-7-9-20(10-8-18)28(36)37/h2-12,15,17,30H,13-14,16H2,1H3,(H,36,37)/t17-/m1/s1
InChIKeyIGEGCGLJMPPGQS-QGZVFWFLSA-N
XLogP3.48
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic 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 4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?
The IUPAC name of 4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid (CID 5280132) is 4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ccc(C(=O)O)cc3)nccc12.
What is the InChIKey of 4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?
The InChIKey is IGEGCGLJMPPGQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-17-16-31(26(34)19-5-3-2-4-6-19)13-14-32(17)27(35)25(33)22-15-30-24-21(22)11-12-29-23(24)18-7-9-20(10-8-18)28(36)37/h2-12,15,17,30H,13-14,16H2,1H3,(H,36,37)/t17-/m1/s1.
What are the key properties of 4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?
4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid has a molecular weight of 496.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid is sourced from PubChem (CID 5280132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).