(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one

C24H27N3O3 — CID 152802022

IUPAC(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one
SMILESCC/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@H](CC)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C24H27N3O3/c1-5-21-23(28)22(20-11-15-9-7-8-10-19(15)26-20)24(25-6-2)27(21)16-12-17(29-3)14-18(13-16)30-4/h7-10,12-14,21,26H,5-6,11H2,1-4H3/b22-20?,25-24-/t21-/m0/s1
InChIKeyZLJYNIVZGLSHCV-JHFKKWFUSA-N
MW405.50 g/mol
LogP4.21
Rot. Bonds5

About (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one

(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one (PubChem CID 152802022) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one.

Molecular Properties

Compound Name(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one
PubChem CID152802022
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one
SMILESCC/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@H](CC)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C24H27N3O3/c1-5-21-23(28)22(20-11-15-9-7-8-10-19(15)26-20)24(25-6-2)27(21)16-12-17(29-3)14-18(13-16)30-4/h7-10,12-14,21,26H,5-6,11H2,1-4H3/b22-20?,25-24-/t21-/m0/s1
InChIKeyZLJYNIVZGLSHCV-JHFKKWFUSA-N
XLogP4.21
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
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

2-(2-aminoethyl)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one
CID 157468346
(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-phenylpyrrolidin-3-one
CID 158293409
(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 159322022
(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 157435962
4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-hydroxyethyl)-2-methyl-5-methyliminopyrrolidin-3-one;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-iminopyrrolidin-3-one;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)-2-methylpyrrolidin-3-one;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-methoxyethyl)-5-methyliminopyrrolidin-3-one;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-methoxyethyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 159273950
(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-hydroxyethyl)-5-iminopyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-hydroxyethyl)-5-iminopyrrolidin-3-one;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one;2-[2-[4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-3-oxopyrrolidin-2-yl]ethyl]-3a,7a-dihydroisoindole-1,3-dione
CID 161492984
1-(3,5-dimethoxyphenyl)-6-ethyl-3-methylpiperazine-2,5-dione
CID 64956863
3-methoxy-6,11-dihydrobenzo[b][1]benzazepin-5-one
CID 175999175
3-ethyl-4-[(4-methoxyphenyl)methyl]-1,3-dihydroquinoxalin-2-one
CID 71173465
(3S)-3-ethyl-3,4-dihydro-1H-quinolin-2-one
CID 70087119
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-ethylimino-2,2-dimethylpyrrolidin-3-one
CID 123703047
4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-3-one
CID 158427761

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one?
The IUPAC name of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one (CID 152802022) is (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one.
What is the SMILES notation for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one?
The canonical SMILES for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one is CC/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@H](CC)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one?
The InChIKey is ZLJYNIVZGLSHCV-JHFKKWFUSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-5-21-23(28)22(20-11-15-9-7-8-10-19(15)26-20)24(25-6-2)27(21)16-12-17(29-3)14-18(13-16)30-4/h7-10,12-14,21,26H,5-6,11H2,1-4H3/b22-20?,25-24-/t21-/m0/s1.
What are the key properties of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one?
(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one has a molecular weight of 405.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one is sourced from PubChem (CID 152802022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).