4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione

C17H16Cl2N6O3 — CID 134130098

IUPAC4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cn(CC(=O)N3CCNCC3)nn2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C17H16Cl2N6O3/c18-11-1-2-12(19)15-14(11)16(27)17(28)25(15)8-10-7-24(22-21-10)9-13(26)23-5-3-20-4-6-23/h1-2,7,20H,3-6,8-9H2
InChIKeyQOOQSGCWHVHJKW-UHFFFAOYSA-N
MW423.26 g/mol
LogP0.75
Rot. Bonds4

About 4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione

4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione (PubChem CID 134130098) has the molecular formula C17H16Cl2N6O3 and a molecular weight of 423.26 g/mol. Its IUPAC name is 4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione
PubChem CID134130098
Molecular FormulaC17H16Cl2N6O3
Molecular Weight423.26 g/mol
Exact Mass422.07
IUPAC Name4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cn(CC(=O)N3CCNCC3)nn2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C17H16Cl2N6O3/c18-11-1-2-12(19)15-14(11)16(27)17(28)25(15)8-10-7-24(22-21-10)9-13(26)23-5-3-20-4-6-23/h1-2,7,20H,3-6,8-9H2
InChIKeyQOOQSGCWHVHJKW-UHFFFAOYSA-N
XLogP0.75
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
The IUPAC name of 4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione (CID 134130098) is 4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
The canonical SMILES for 4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione is O=C1C(=O)N(Cc2cn(CC(=O)N3CCNCC3)nn2)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
The InChIKey is QOOQSGCWHVHJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6O3/c18-11-1-2-12(19)15-14(11)16(27)17(28)25(15)8-10-7-24(22-21-10)9-13(26)23-5-3-20-4-6-23/h1-2,7,20H,3-6,8-9H2.
What are the key properties of 4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione has a molecular weight of 423.26 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-[[1-(2-oxo-2-piperazin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 134130098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).