1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C23H19ClN4O3 — CID 59693789

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCC#Cc1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H19ClN4O3/c1-2-6-18-20-19(17(24)14-25-18)16(13-26-20)21(29)23(31)28-11-9-27(10-12-28)22(30)15-7-4-3-5-8-15/h3-5,7-8,13-14,26H,9-12H2,1H3
InChIKeyIQUKCSZEFKRVEQ-UHFFFAOYSA-N
MW434.88 g/mol
LogP2.76
Rot. Bonds3

About 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 59693789) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID59693789
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCC#Cc1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H19ClN4O3/c1-2-6-18-20-19(17(24)14-25-18)16(13-26-20)21(29)23(31)28-11-9-27(10-12-28)22(30)15-7-4-3-5-8-15/h3-5,7-8,13-14,26H,9-12H2,1H3
InChIKeyIQUKCSZEFKRVEQ-UHFFFAOYSA-N
XLogP2.76
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 59693789) is 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is CC#Cc1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is IQUKCSZEFKRVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-2-6-18-20-19(17(24)14-25-18)16(13-26-20)21(29)23(31)28-11-9-27(10-12-28)22(30)15-7-4-3-5-8-15/h3-5,7-8,13-14,26H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 434.88 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 59693789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).