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

C17H15Cl2N5O3 — CID 134131271

IUPAC4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cn(CC(=O)N3CCCC3)nn2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C17H15Cl2N5O3/c18-11-3-4-12(19)15-14(11)16(26)17(27)24(15)8-10-7-23(21-20-10)9-13(25)22-5-1-2-6-22/h3-4,7H,1-2,5-6,8-9H2
InChIKeyFFGQCMYWNDIUEC-UHFFFAOYSA-N
MW408.25 g/mol
LogP1.94
Rot. Bonds4

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

4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione (PubChem CID 134131271) has the molecular formula C17H15Cl2N5O3 and a molecular weight of 408.25 g/mol. Its IUPAC name is 4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione
PubChem CID134131271
Molecular FormulaC17H15Cl2N5O3
Molecular Weight408.25 g/mol
Exact Mass407.06
IUPAC Name4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cn(CC(=O)N3CCCC3)nn2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C17H15Cl2N5O3/c18-11-3-4-12(19)15-14(11)16(26)17(27)24(15)8-10-7-23(21-20-10)9-13(25)22-5-1-2-6-22/h3-4,7H,1-2,5-6,8-9H2
InChIKeyFFGQCMYWNDIUEC-UHFFFAOYSA-N
XLogP1.94
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 51.94
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-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
The IUPAC name of 4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione (CID 134131271) is 4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
The canonical SMILES for 4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione is O=C1C(=O)N(Cc2cn(CC(=O)N3CCCC3)nn2)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
The InChIKey is FFGQCMYWNDIUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3/c18-11-3-4-12(19)15-14(11)16(26)17(27)24(15)8-10-7-23(21-20-10)9-13(25)22-5-1-2-6-22/h3-4,7H,1-2,5-6,8-9H2.
What are the key properties of 4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione?
4,7-dichloro-1-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione has a molecular weight of 408.25 g/mol, XLogP of 1.94, 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-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 134131271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).