3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one

C22H21N3O2 — CID 3732103

IUPAC3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one
SMILESCCn1c(C=C2C(=O)N(C(C)C)c3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C22H21N3O2/c1-4-24-20(23-18-11-7-5-10-16(18)21(24)26)13-17-15-9-6-8-12-19(15)25(14(2)3)22(17)27/h5-14H,4H2,1-3H3
InChIKeyZNQHVVWVCLWIKI-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.71
Rot. Bonds3

About 3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one

3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one (PubChem CID 3732103) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one
PubChem CID3732103
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one
SMILESCCn1c(C=C2C(=O)N(C(C)C)c3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C22H21N3O2/c1-4-24-20(23-18-11-7-5-10-16(18)21(24)26)13-17-15-9-6-8-12-19(15)25(14(2)3)22(17)27/h5-14H,4H2,1-3H3
InChIKeyZNQHVVWVCLWIKI-UHFFFAOYSA-N
XLogP3.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.71
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 3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one?
The IUPAC name of 3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one (CID 3732103) is 3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one is CCn1c(C=C2C(=O)N(C(C)C)c3ccccc32)nc2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one?
The InChIKey is ZNQHVVWVCLWIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-4-24-20(23-18-11-7-5-10-16(18)21(24)26)13-17-15-9-6-8-12-19(15)25(14(2)3)22(17)27/h5-14H,4H2,1-3H3.
What are the key properties of 3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one?
3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one has a molecular weight of 359.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one is sourced from PubChem (CID 3732103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).