2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate

C22H23N3O4 — CID 72651038

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
SMILESCc1cc(C)c(C=C2C(=O)N(C(=O)OCCN3CCCC3=O)c3ccccc32)[nH]1
InChIInChI=1S/C22H23N3O4/c1-14-12-15(2)23-18(14)13-17-16-6-3-4-7-19(16)25(21(17)27)22(28)29-11-10-24-9-5-8-20(24)26/h3-4,6-7,12-13,23H,5,8-11H2,1-2H3
InChIKeyAFEBQZDYULBDMY-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.28
Rot. Bonds4

About 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate

2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate (PubChem CID 72651038) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
PubChem CID72651038
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
SMILESCc1cc(C)c(C=C2C(=O)N(C(=O)OCCN3CCCC3=O)c3ccccc32)[nH]1
InChIInChI=1S/C22H23N3O4/c1-14-12-15(2)23-18(14)13-17-16-6-3-4-7-19(16)25(21(17)27)22(28)29-11-10-24-9-5-8-20(24)26/h3-4,6-7,12-13,23H,5,8-11H2,1-2H3
InChIKeyAFEBQZDYULBDMY-UHFFFAOYSA-N
XLogP3.28
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
CID 90816731
[2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium
CID 10292759
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one
CID 11638882
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one
CID 71003426
(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride
CID 175970224
[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71003685
ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 122182247
[4-[2-[2-[2-[4-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]oxymethyl]-2,6-dimethylphenoxy]carbonyloxyethoxy]-3-[2-[2-[4-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]oxymethyl]-2,6-dimethylphenoxy]carbonyloxyethoxy]-3-[2-[4-[[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2-oxo-3H-indole-1-carbonyl]oxymethyl]-2,6-dimethylphenoxy]ethoxy]propoxy]propoxy]ethoxy]-3,5-dimethylphenyl]methyl (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
CID 89177683
2-(2-oxopyrrolidin-1-yl)ethyl N-phenylcarbamate
CID 117060433
2-(2-oxopyrrolidin-1-yl)ethyl 4-tert-butylbenzoate
CID 2375129
2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate (CID 72651038) is 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate is Cc1cc(C)c(C=C2C(=O)N(C(=O)OCCN3CCCC3=O)c3ccccc32)[nH]1.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate?
The InChIKey is AFEBQZDYULBDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-12-15(2)23-18(14)13-17-16-6-3-4-7-19(16)25(21(17)27)22(28)29-11-10-24-9-5-8-20(24)26/h3-4,6-7,12-13,23H,5,8-11H2,1-2H3.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate?
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 72651038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).