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

C27H22N4O5 — CID 10277607

IUPAC4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cc1
InChIInChI=1S/C27H22N4O5/c32-24(26(34)31-14-12-30(13-15-31)25(33)18-4-2-1-3-5-18)21-16-29-23-20(21)10-11-28-22(23)17-6-8-19(9-7-17)27(35)36/h1-11,16,29H,12-15H2,(H,35,36)
InChIKeyJZILOTSMHOQMBI-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.10
Rot. Bonds5

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

4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid (PubChem CID 10277607) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid
PubChem CID10277607
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Name4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cc1
InChIInChI=1S/C27H22N4O5/c32-24(26(34)31-14-12-30(13-15-31)25(33)18-4-2-1-3-5-18)21-16-29-23-20(21)10-11-28-22(23)17-6-8-19(9-7-17)27(35)36/h1-11,16,29H,12-15H2,(H,35,36)
InChIKeyJZILOTSMHOQMBI-UHFFFAOYSA-N
XLogP3.10
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?
The IUPAC name of 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid (CID 10277607) is 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid is O=C(O)c1ccc(-c2nccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cc1.
What is the InChIKey of 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?
The InChIKey is JZILOTSMHOQMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5/c32-24(26(34)31-14-12-30(13-15-31)25(33)18-4-2-1-3-5-18)21-16-29-23-20(21)10-11-28-22(23)17-6-8-19(9-7-17)27(35)36/h1-11,16,29H,12-15H2,(H,35,36).
What are the key properties of 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?
4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid has a molecular weight of 482.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid is sourced from PubChem (CID 10277607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).