1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

C26H21N7O3 — CID 71517702

IUPAC1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3nc4ccccc4n3)ccnc12
InChIInChI=1S/C26H21N7O3/c34-24(26(36)32-14-12-31(13-15-32)25(35)17-6-2-1-3-7-17)18-16-28-23-21(10-11-27-22(18)23)33-29-19-8-4-5-9-20(19)30-33/h1-11,16,28H,12-15H2
InChIKeyNUMAHVFKCNBHPW-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.46
Rot. Bonds4

About 1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 71517702) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
PubChem CID71517702
Molecular FormulaC26H21N7O3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3nc4ccccc4n3)ccnc12
InChIInChI=1S/C26H21N7O3/c34-24(26(36)32-14-12-31(13-15-32)25(35)17-6-2-1-3-7-17)18-16-28-23-21(10-11-27-22(18)23)33-29-19-8-4-5-9-20(19)30-33/h1-11,16,28H,12-15H2
InChIKeyNUMAHVFKCNBHPW-UHFFFAOYSA-N
XLogP2.46
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Piperazine, 1-(1H-indol-3-yloxoacetyl)-4-phenyl-
CID 3054779
5-[2-[4-[2-(1~{h}-Indol-3-Yl)ethyl]piperazin-1-Yl]phenyl]-~{n}-(3-Pyrrolidin-1-Ylpropyl)pyridine-3-Carboxamide
CID 122705799
2-(2-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-indol-6-yl)-1-phenylethanone
CID 136188827
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280199
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280235
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280236
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(4-methyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280239
1-[7-(benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]ethane-1,2-dione
CID 5280241
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280242

Frequently Asked Questions

What is the IUPAC name of 1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 71517702) is 1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3nc4ccccc4n3)ccnc12.
What is the InChIKey of 1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is NUMAHVFKCNBHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O3/c34-24(26(36)32-14-12-31(13-15-32)25(35)17-6-2-1-3-7-17)18-16-28-23-21(10-11-27-22(18)23)33-29-19-8-4-5-9-20(19)30-33/h1-11,16,28H,12-15H2.
What are the key properties of 1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 479.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 71517702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).