4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione

C21H17N3O3 — CID 6079716

IUPAC4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione
SMILESCc1ccc(C)c2c1C(=O)C(=O)N2Cc1nnc(/C=C/c2ccccc2)o1
InChIInChI=1S/C21H17N3O3/c1-13-8-9-14(2)19-18(13)20(25)21(26)24(19)12-17-23-22-16(27-17)11-10-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3/b11-10+
InChIKeyHSYHEROXIYQXEV-ZHACJKMWSA-N
MW359.39 g/mol
LogP3.59
Rot. Bonds4

About 4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione

4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione (PubChem CID 6079716) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione
PubChem CID6079716
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione
SMILESCc1ccc(C)c2c1C(=O)C(=O)N2Cc1nnc(/C=C/c2ccccc2)o1
InChIInChI=1S/C21H17N3O3/c1-13-8-9-14(2)19-18(13)20(25)21(26)24(19)12-17-23-22-16(27-17)11-10-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3/b11-10+
InChIKeyHSYHEROXIYQXEV-ZHACJKMWSA-N
XLogP3.59
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.59
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-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione?
The IUPAC name of 4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione (CID 6079716) is 4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione?
The canonical SMILES for 4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione is Cc1ccc(C)c2c1C(=O)C(=O)N2Cc1nnc(/C=C/c2ccccc2)o1.
What is the InChIKey of 4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione?
The InChIKey is HSYHEROXIYQXEV-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-13-8-9-14(2)19-18(13)20(25)21(26)24(19)12-17-23-22-16(27-17)11-10-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3/b11-10+.
What are the key properties of 4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione?
4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione has a molecular weight of 359.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1-[[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 6079716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).