4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione

C13H9Cl2N3O3 — CID 106988948

IUPAC4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione
SMILESCCc1nnc(CN2C(=O)C(=O)c3c(Cl)ccc(Cl)c32)o1
InChIInChI=1S/C13H9Cl2N3O3/c1-2-8-16-17-9(21-8)5-18-11-7(15)4-3-6(14)10(11)12(19)13(18)20/h3-4H,2,5H2,1H3
InChIKeySTZIEWQLVRJZMB-UHFFFAOYSA-N
MW326.14 g/mol
LogP2.67
Rot. Bonds3

About 4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione

4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione (PubChem CID 106988948) has the molecular formula C13H9Cl2N3O3 and a molecular weight of 326.14 g/mol. Its IUPAC name is 4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione
PubChem CID106988948
Molecular FormulaC13H9Cl2N3O3
Molecular Weight326.14 g/mol
Exact Mass325.00
IUPAC Name4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione
SMILESCCc1nnc(CN2C(=O)C(=O)c3c(Cl)ccc(Cl)c32)o1
InChIInChI=1S/C13H9Cl2N3O3/c1-2-8-16-17-9(21-8)5-18-11-7(15)4-3-6(14)10(11)12(19)13(18)20/h3-4H,2,5H2,1H3
InChIKeySTZIEWQLVRJZMB-UHFFFAOYSA-N
XLogP2.67
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione?
The IUPAC name of 4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione (CID 106988948) is 4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione?
The canonical SMILES for 4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione is CCc1nnc(CN2C(=O)C(=O)c3c(Cl)ccc(Cl)c32)o1.
What is the InChIKey of 4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione?
The InChIKey is STZIEWQLVRJZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O3/c1-2-8-16-17-9(21-8)5-18-11-7(15)4-3-6(14)10(11)12(19)13(18)20/h3-4H,2,5H2,1H3.
What are the key properties of 4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione?
4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione has a molecular weight of 326.14 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 106988948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).