3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one

C22H23N3O2 — CID 4919717

IUPAC3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
SMILESC=CCN1c2ccccc2NC2C1C(C(C)=O)C(=O)N2c1ccc(C)cc1
InChIInChI=1S/C22H23N3O2/c1-4-13-24-18-8-6-5-7-17(18)23-21-20(24)19(15(3)26)22(27)25(21)16-11-9-14(2)10-12-16/h4-12,19-21,23H,1,13H2,2-3H3
InChIKeyVWGVBEZKZHABEQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.36
Rot. Bonds4

About 3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one

3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one (PubChem CID 4919717) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one.

Molecular Properties

Compound Name3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
PubChem CID4919717
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
SMILESC=CCN1c2ccccc2NC2C1C(C(C)=O)C(=O)N2c1ccc(C)cc1
InChIInChI=1S/C22H23N3O2/c1-4-13-24-18-8-6-5-7-17(18)23-21-20(24)19(15(3)26)22(27)25(21)16-11-9-14(2)10-12-16/h4-12,19-21,23H,1,13H2,2-3H3
InChIKeyVWGVBEZKZHABEQ-UHFFFAOYSA-N
XLogP3.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The IUPAC name of 3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one (CID 4919717) is 3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one.
What is the SMILES notation for 3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The canonical SMILES for 3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one is C=CCN1c2ccccc2NC2C1C(C(C)=O)C(=O)N2c1ccc(C)cc1.
What is the InChIKey of 3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The InChIKey is VWGVBEZKZHABEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-4-13-24-18-8-6-5-7-17(18)23-21-20(24)19(15(3)26)22(27)25(21)16-11-9-14(2)10-12-16/h4-12,19-21,23H,1,13H2,2-3H3.
What are the key properties of 3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one has a molecular weight of 361.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one is sourced from PubChem (CID 4919717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).