2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one

C23H23N3O4 — CID 146734953

IUPAC2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one
SMILESC/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(C(C)=O)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H23N3O4/c1-13(27)21-22(28)20(19-9-14-7-5-6-8-18(14)25-19)23(24-2)26(21)15-10-16(29-3)12-17(11-15)30-4/h5-8,10-12,21,25H,9H2,1-4H3/b20-19?,24-23-
InChIKeyYZSHLUPUBQMORJ-ADGDINCDSA-N
MW405.45 g/mol
LogP3.00
Rot. Bonds4

About 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one

2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one (PubChem CID 146734953) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one.

Molecular Properties

Compound Name2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one
PubChem CID146734953
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one
SMILESC/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(C(C)=O)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H23N3O4/c1-13(27)21-22(28)20(19-9-14-7-5-6-8-18(14)25-19)23(24-2)26(21)15-10-16(29-3)12-17(11-15)30-4/h5-8,10-12,21,25H,9H2,1-4H3/b20-19?,24-23-
InChIKeyYZSHLUPUBQMORJ-ADGDINCDSA-N
XLogP3.00
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-Dimethoxyphenyl)-4-(7-fluoro-1,3-dihydroindol-2-ylidene)-5-iminopyrrolidin-3-one
CID 148007894
1-(3,5-Dimethoxyphenyl)-4-(6-fluoro-1,3-dihydroindol-2-ylidene)-5-iminopyrrolidin-3-one
CID 157578518
1-(3,5-Dimethoxyphenyl)-5-imino-4-(7-methoxy-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one
CID 146716552
6-(1,3-Dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one
CID 146724943
N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide
CID 146738038
4-(1,3-Dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 146756415
3-(1,3-Dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one
CID 146800316
4-(1,3-Dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-morpholin-4-ylethyl)pyrrolidin-3-one
CID 146818109
4-(1,3-Dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one
CID 146850638
2-Acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 146854080
2-[1-(3,5-Dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile
CID 146889192
9-Acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one
CID 146949249

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one?
The IUPAC name of 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one (CID 146734953) is 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one.
What is the SMILES notation for 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one?
The canonical SMILES for 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one is C/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(C(C)=O)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one?
The InChIKey is YZSHLUPUBQMORJ-ADGDINCDSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-13(27)21-22(28)20(19-9-14-7-5-6-8-18(14)25-19)23(24-2)26(21)15-10-16(29-3)12-17(11-15)30-4/h5-8,10-12,21,25H,9H2,1-4H3/b20-19?,24-23-.
What are the key properties of 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one?
2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one has a molecular weight of 405.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one is sourced from PubChem (CID 146734953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).