1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one

C21H21N3O3 — CID 147531250

IUPAC1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one
SMILES[H]/N=C1\C(=C2Cc3cccc(C)c3N2)C(=O)CN1c1cc(OC)ccc1OC
InChIInChI=1S/C21H21N3O3/c1-12-5-4-6-13-9-15(23-20(12)13)19-17(25)11-24(21(19)22)16-10-14(26-2)7-8-18(16)27-3/h4-8,10,22-23H,9,11H2,1-3H3/b19-15?,22-21+
InChIKeyOBLCBYAYXRITHY-ZKOWVJSDSA-N
MW363.42 g/mol
LogP3.30
Rot. Bonds3

About 1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one

1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one (PubChem CID 147531250) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one
PubChem CID147531250
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one
SMILES[H]/N=C1\C(=C2Cc3cccc(C)c3N2)C(=O)CN1c1cc(OC)ccc1OC
InChIInChI=1S/C21H21N3O3/c1-12-5-4-6-13-9-15(23-20(12)13)19-17(25)11-24(21(19)22)16-10-14(26-2)7-8-18(16)27-3/h4-8,10,22-23H,9,11H2,1-3H3/b19-15?,22-21+
InChIKeyOBLCBYAYXRITHY-ZKOWVJSDSA-N
XLogP3.30
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)imidazolidine-2,4-dione
CID 4770213
4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-3-one
CID 158427761
2-(5-chloro-2-methoxyphenyl)-3H-isoindol-1-imine
CID 2981571
1-(2,5-dimethoxyphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725947
1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135653696
1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724479
6-fluoro-2-(4-methoxy-2-methylphenyl)-3H-isoindol-1-imine
CID 63291223
(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-phenylpyrrolidin-3-one
CID 158293409
5-amino-2-(2,5-dimethoxyphenyl)-4H-pyrazol-3-one
CID 82389502
2-(2-aminoethyl)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one
CID 157468346
2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine
CID 63534774
3-(2,3-dihydroindol-1-yl)-1-(2,5-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549976

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one (CID 147531250) is 1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one is [H]/N=C1\C(=C2Cc3cccc(C)c3N2)C(=O)CN1c1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one?
The InChIKey is OBLCBYAYXRITHY-ZKOWVJSDSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-12-5-4-6-13-9-15(23-20(12)13)19-17(25)11-24(21(19)22)16-10-14(26-2)7-8-18(16)27-3/h4-8,10,22-23H,9,11H2,1-3H3/b19-15?,22-21+.
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one?
1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one has a molecular weight of 363.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-imino-4-(7-methyl-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one is sourced from PubChem (CID 147531250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).