6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one

C22H21N3O3 — CID 146724943

IUPAC6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one
SMILES[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C2(CC2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H21N3O3/c1-27-15-10-14(11-16(12-15)28-2)25-21(23)19(20(26)22(25)7-8-22)18-9-13-5-3-4-6-17(13)24-18/h3-6,10-12,23-24H,7-9H2,1-2H3/b19-18?,23-21-
InChIKeyFGBRGGBXXZIFMS-VPIDQFHDSA-N
MW375.43 g/mol
LogP3.53
Rot. Bonds3

About 6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one

6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one (PubChem CID 146724943) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one
PubChem CID146724943
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one
SMILES[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C2(CC2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H21N3O3/c1-27-15-10-14(11-16(12-15)28-2)25-21(23)19(20(26)22(25)7-8-22)18-9-13-5-3-4-6-17(13)24-18/h3-6,10-12,23-24H,7-9H2,1-2H3/b19-18?,23-21-
InChIKeyFGBRGGBXXZIFMS-VPIDQFHDSA-N
XLogP3.53
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.53
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-(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
2-Acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one
CID 146734953
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 6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one?
The IUPAC name of 6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one (CID 146724943) is 6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one.
What is the SMILES notation for 6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one?
The canonical SMILES for 6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one is [H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C2(CC2)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one?
The InChIKey is FGBRGGBXXZIFMS-VPIDQFHDSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-27-15-10-14(11-16(12-15)28-2)25-21(23)19(20(26)22(25)7-8-22)18-9-13-5-3-4-6-17(13)24-18/h3-6,10-12,23-24H,7-9H2,1-2H3/b19-18?,23-21-.
What are the key properties of 6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one?
6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one has a molecular weight of 375.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one is sourced from PubChem (CID 146724943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).