1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one

C23H18N2O2 — CID 36543545

IUPAC1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one
SMILESCc1ccc(-c2nc(CN3C(=O)c4cccc5cccc3c45)co2)c(C)c1
InChIInChI=1S/C23H18N2O2/c1-14-9-10-18(15(2)11-14)22-24-17(13-27-22)12-25-20-8-4-6-16-5-3-7-19(21(16)20)23(25)26/h3-11,13H,12H2,1-2H3
InChIKeyANWIQHZBCFWVQU-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.27
Rot. Bonds3

About 1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one

1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one (PubChem CID 36543545) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one
PubChem CID36543545
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one
SMILESCc1ccc(-c2nc(CN3C(=O)c4cccc5cccc3c45)co2)c(C)c1
InChIInChI=1S/C23H18N2O2/c1-14-9-10-18(15(2)11-14)22-24-17(13-27-22)12-25-20-8-4-6-16-5-3-7-19(21(16)20)23(25)26/h3-11,13H,12H2,1-2H3
InChIKeyANWIQHZBCFWVQU-UHFFFAOYSA-N
XLogP5.27
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one (CID 36543545) is 1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one is Cc1ccc(-c2nc(CN3C(=O)c4cccc5cccc3c45)co2)c(C)c1.
What is the InChIKey of 1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one?
The InChIKey is ANWIQHZBCFWVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2/c1-14-9-10-18(15(2)11-14)22-24-17(13-27-22)12-25-20-8-4-6-16-5-3-7-19(21(16)20)23(25)26/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one?
1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one has a molecular weight of 354.41 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 36543545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).