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

C18H17Cl2N5O3 — CID 134130120

IUPAC4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cn(CC(=O)N3CCCCC3)nn2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C18H17Cl2N5O3/c19-12-4-5-13(20)16-15(12)17(27)18(28)25(16)9-11-8-24(22-21-11)10-14(26)23-6-2-1-3-7-23/h4-5,8H,1-3,6-7,9-10H2
InChIKeyCDZLWQLEXOQTQG-UHFFFAOYSA-N
MW422.27 g/mol
LogP2.33
Rot. Bonds4

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

4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione (PubChem CID 134130120) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione
PubChem CID134130120
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cn(CC(=O)N3CCCCC3)nn2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C18H17Cl2N5O3/c19-12-4-5-13(20)16-15(12)17(27)18(28)25(16)9-11-8-24(22-21-11)10-14(26)23-6-2-1-3-7-23/h4-5,8H,1-3,6-7,9-10H2
InChIKeyCDZLWQLEXOQTQG-UHFFFAOYSA-N
XLogP2.33
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
The IUPAC name of 4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione (CID 134130120) is 4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
The canonical SMILES for 4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione is O=C1C(=O)N(Cc2cn(CC(=O)N3CCCCC3)nn2)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
The InChIKey is CDZLWQLEXOQTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c19-12-4-5-13(20)16-15(12)17(27)18(28)25(16)9-11-8-24(22-21-11)10-14(26)23-6-2-1-3-7-23/h4-5,8H,1-3,6-7,9-10H2.
What are the key properties of 4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione has a molecular weight of 422.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-[[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 134130120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).