1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione

C21H23N2O4+ — CID 9285207

IUPAC1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CN2C(=O)C(=O)c3ccccc32)c1
InChIInChI=1S/C21H22N2O4/c1-26-14-9-10-19(27-2)16(12-14)17-8-5-11-22(17)13-23-18-7-4-3-6-15(18)20(24)21(23)25/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3/p+1/t17-/m0/s1
InChIKeyQYWXEOVVJRBBGX-KRWDZBQOSA-O
MW367.43 g/mol
LogP1.61
Rot. Bonds5

About 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione

1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione (PubChem CID 9285207) has the molecular formula C21H23N2O4+ and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
PubChem CID9285207
Molecular FormulaC21H23N2O4+
Molecular Weight367.43 g/mol
Exact Mass367.17
IUPAC Name1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CN2C(=O)C(=O)c3ccccc32)c1
InChIInChI=1S/C21H22N2O4/c1-26-14-9-10-19(27-2)16(12-14)17-8-5-11-22(17)13-23-18-7-4-3-6-15(18)20(24)21(23)25/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3/p+1/t17-/m0/s1
InChIKeyQYWXEOVVJRBBGX-KRWDZBQOSA-O
XLogP1.61
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
CID 9285221
1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9285347
1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 9285421
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285
(5S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 11938559
2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8834917
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
CID 9285575
(5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11944302
1-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8833597
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330255
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8832363
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285479

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione (CID 9285207) is 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione is COc1ccc(OC)c([C@@H]2CCC[NH+]2CN2C(=O)C(=O)c3ccccc32)c1.
What is the InChIKey of 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione?
The InChIKey is QYWXEOVVJRBBGX-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H22N2O4/c1-26-14-9-10-19(27-2)16(12-14)17-8-5-11-22(17)13-23-18-7-4-3-6-15(18)20(24)21(23)25/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione?
1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione has a molecular weight of 367.43 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 9285207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).