2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one

C21H19N3O2 — CID 3125247

IUPAC2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one
SMILESCCn1c(C=C2C(=O)N(C)c3ccc(C)cc32)nc2ccccc2c1=O
InChIInChI=1S/C21H19N3O2/c1-4-24-19(22-17-8-6-5-7-14(17)21(24)26)12-16-15-11-13(2)9-10-18(15)23(3)20(16)25/h5-12H,4H2,1-3H3
InChIKeyCYFOORLDVGLXGN-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.24
Rot. Bonds2

About 2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one

2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one (PubChem CID 3125247) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one
PubChem CID3125247
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one
SMILESCCn1c(C=C2C(=O)N(C)c3ccc(C)cc32)nc2ccccc2c1=O
InChIInChI=1S/C21H19N3O2/c1-4-24-19(22-17-8-6-5-7-14(17)21(24)26)12-16-15-11-13(2)9-10-18(15)23(3)20(16)25/h5-12H,4H2,1-3H3
InChIKeyCYFOORLDVGLXGN-UHFFFAOYSA-N
XLogP3.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one?
The IUPAC name of 2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one (CID 3125247) is 2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one is CCn1c(C=C2C(=O)N(C)c3ccc(C)cc32)nc2ccccc2c1=O.
What is the InChIKey of 2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one?
The InChIKey is CYFOORLDVGLXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-4-24-19(22-17-8-6-5-7-14(17)21(24)26)12-16-15-11-13(2)9-10-18(15)23(3)20(16)25/h5-12H,4H2,1-3H3.
What are the key properties of 2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one?
2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one has a molecular weight of 345.40 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 3125247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).