1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione

C21H22N2O3 — CID 9324483

IUPAC1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione
SMILESCCOc1ccc([C@@H]2CCCN2CN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H22N2O3/c1-2-26-16-11-9-15(10-12-16)18-8-5-13-22(18)14-23-19-7-4-3-6-17(19)20(24)21(23)25/h3-4,6-7,9-12,18H,2,5,8,13-14H2,1H3/t18-/m0/s1
InChIKeyYASVILNUDOJKFD-SFHVURJKSA-N
MW350.42 g/mol
LogP3.41
Rot. Bonds5

About 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione

1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione (PubChem CID 9324483) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione
PubChem CID9324483
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione
SMILESCCOc1ccc([C@@H]2CCCN2CN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H22N2O3/c1-2-26-16-11-9-15(10-12-16)18-8-5-13-22(18)14-23-19-7-4-3-6-17(19)20(24)21(23)25/h3-4,6-7,9-12,18H,2,5,8,13-14H2,1H3/t18-/m0/s1
InChIKeyYASVILNUDOJKFD-SFHVURJKSA-N
XLogP3.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methylindole-2,3-dione
CID 9324728
3-[[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 25434545
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
CID 37471199
3-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9324578
2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 40687027
2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-[(1R)-1-(2-methylphenyl)ethyl]acetamide
CID 98483129
1-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-ethylindole-2,3-dione
CID 9285618
N-cyclopentyl-2-[[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 46615258
4-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 46662798
2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
CID 9324735
1-(2,6-dimethylpiperidin-1-yl)-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 47014126
(2S)-1-[2-(4-chlorophenyl)sulfonylethyl]-2-(4-ethoxyphenyl)pyrrolidine
CID 39991594

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione (CID 9324483) is 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione is CCOc1ccc([C@@H]2CCCN2CN2C(=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione?
The InChIKey is YASVILNUDOJKFD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-2-26-16-11-9-15(10-12-16)18-8-5-13-22(18)14-23-19-7-4-3-6-17(19)20(24)21(23)25/h3-4,6-7,9-12,18H,2,5,8,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione?
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione has a molecular weight of 350.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 9324483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).