3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one

C22H21N3O2 — CID 7774831

IUPAC3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one
SMILESCN1C(=CC(=O)Cn2cnc3ccccc3c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H21N3O2/c1-22(2)17-9-5-7-11-19(17)24(3)20(22)12-15(26)13-25-14-23-18-10-6-4-8-16(18)21(25)27/h4-12,14H,13H2,1-3H3
InChIKeyINIJUTATTHRHRE-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.28
Rot. Bonds3

About 3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one

3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one (PubChem CID 7774831) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one
PubChem CID7774831
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one
SMILESCN1C(=CC(=O)Cn2cnc3ccccc3c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H21N3O2/c1-22(2)17-9-5-7-11-19(17)24(3)20(22)12-15(26)13-25-14-23-18-10-6-4-8-16(18)21(25)27/h4-12,14H,13H2,1-3H3
InChIKeyINIJUTATTHRHRE-UHFFFAOYSA-N
XLogP3.28
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one
CID 5036673
3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
CID 5126982
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3281235
3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
CID 3578396
(3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 134041669
(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 15945178
5-(2,4-dichlorophenyl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 46817883
3-(3-methyl-2-oxobutyl)quinazolin-4-one
CID 78949362
N-(3-methylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2904511
5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 60617451
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one?
The IUPAC name of 3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one (CID 7774831) is 3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one?
The canonical SMILES for 3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one is CN1C(=CC(=O)Cn2cnc3ccccc3c2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one?
The InChIKey is INIJUTATTHRHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-22(2)17-9-5-7-11-19(17)24(3)20(22)12-15(26)13-25-14-23-18-10-6-4-8-16(18)21(25)27/h4-12,14H,13H2,1-3H3.
What are the key properties of 3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one?
3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one has a molecular weight of 359.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one is sourced from PubChem (CID 7774831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).