3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one

C25H28N4O3 — CID 146800316

IUPAC3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one
SMILES[H]/N=C1\C(=C2Cc3ccccc3N2)C(=O)C2(CCN(C)CC2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H28N4O3/c1-28-10-8-25(9-11-28)23(30)22(21-12-16-6-4-5-7-20(16)27-21)24(26)29(25)17-13-18(31-2)15-19(14-17)32-3/h4-7,13-15,26-27H,8-12H2,1-3H3/b22-21?,26-24+
InChIKeyLMWOHOBOISNWQW-UJICDTBCSA-N
MW432.52 g/mol
LogP3.46
Rot. Bonds3

About 3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one

3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one (PubChem CID 146800316) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one
PubChem CID146800316
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one
SMILES[H]/N=C1\C(=C2Cc3ccccc3N2)C(=O)C2(CCN(C)CC2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H28N4O3/c1-28-10-8-25(9-11-28)23(30)22(21-12-16-6-4-5-7-20(16)27-21)24(26)29(25)17-13-18(31-2)15-19(14-17)32-3/h4-7,13-15,26-27H,8-12H2,1-3H3/b22-21?,26-24+
InChIKeyLMWOHOBOISNWQW-UJICDTBCSA-N
XLogP3.46
TPSA77.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
6-(1,3-Dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one
CID 146724943
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
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 3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one?
The IUPAC name of 3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one (CID 146800316) is 3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one is [H]/N=C1\C(=C2Cc3ccccc3N2)C(=O)C2(CCN(C)CC2)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one?
The InChIKey is LMWOHOBOISNWQW-UJICDTBCSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-28-10-8-25(9-11-28)23(30)22(21-12-16-6-4-5-7-20(16)27-21)24(26)29(25)17-13-18(31-2)15-19(14-17)32-3/h4-7,13-15,26-27H,8-12H2,1-3H3/b22-21?,26-24+.
What are the key properties of 3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one?
3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one has a molecular weight of 432.52 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 146800316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).