ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate

C20H29N2O5+ — CID 3488357

IUPACethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(O)C[NH+]3CCOCC3)cc12
InChIInChI=1S/C20H28N2O5/c1-4-26-20(24)19-14(2)21(3)18-6-5-16(11-17(18)19)27-13-15(23)12-22-7-9-25-10-8-22/h5-6,11,15,23H,4,7-10,12-13H2,1-3H3/p+1
InChIKeyXJTGREBAAWTMGO-UHFFFAOYSA-O
MW377.46 g/mol
LogP0.32
Rot. Bonds7

About ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate

ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate (PubChem CID 3488357) has the molecular formula C20H29N2O5+ and a molecular weight of 377.46 g/mol. Its IUPAC name is ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate
PubChem CID3488357
Molecular FormulaC20H29N2O5+
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Nameethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(O)C[NH+]3CCOCC3)cc12
InChIInChI=1S/C20H28N2O5/c1-4-26-20(24)19-14(2)21(3)18-6-5-16(11-17(18)19)27-13-15(23)12-22-7-9-25-10-8-22/h5-6,11,15,23H,4,7-10,12-13H2,1-3H3/p+1
InChIKeyXJTGREBAAWTMGO-UHFFFAOYSA-O
XLogP0.32
TPSA74.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 4109523
ethyl 5-[3-(cyclopentylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028311
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate
CID 2206265
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 1091088
ethyl 5-[3-(2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028448
ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028326
ethyl 5-[(2R)-2-hydroxy-3-[[(1S,2R)-2-methylcyclohexyl]amino]propoxy]-1,2-dimethylindole-3-carboxylate
CID 124767364
ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate
CID 2957310
2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
CID 4075047
(2R)-1-(4-ethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7058452
ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate (CID 3488357) is ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)C[NH+]3CCOCC3)cc12.
What is the InChIKey of ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate?
The InChIKey is XJTGREBAAWTMGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N2O5/c1-4-26-20(24)19-14(2)21(3)18-6-5-16(11-17(18)19)27-13-15(23)12-22-7-9-25-10-8-22/h5-6,11,15,23H,4,7-10,12-13H2,1-3H3/p+1.
What are the key properties of ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate?
ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 3488357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).