1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C21H19ClN4O3 — CID 22476291

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(Cl)nccc12
InChIInChI=1S/C21H19ClN4O3/c1-13-12-25(20(28)14-5-3-2-4-6-14)9-10-26(13)21(29)18(27)16-11-24-17-15(16)7-8-23-19(17)22/h2-8,11,13,24H,9-10,12H2,1H3
InChIKeyHDMPPGHDHYRZLT-UHFFFAOYSA-N
MW410.86 g/mol
LogP2.77
Rot. Bonds3

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

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 22476291) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID22476291
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(Cl)nccc12
InChIInChI=1S/C21H19ClN4O3/c1-13-12-25(20(28)14-5-3-2-4-6-14)9-10-26(13)21(29)18(27)16-11-24-17-15(16)7-8-23-19(17)22/h2-8,11,13,24H,9-10,12H2,1H3
InChIKeyHDMPPGHDHYRZLT-UHFFFAOYSA-N
XLogP2.77
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 22476291) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(Cl)nccc12.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is HDMPPGHDHYRZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-13-12-25(20(28)14-5-3-2-4-6-14)9-10-26(13)21(29)18(27)16-11-24-17-15(16)7-8-23-19(17)22/h2-8,11,13,24H,9-10,12H2,1H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 410.86 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 22476291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).