diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate

C17H21NO6 — CID 58767575

IUPACdiethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(C[C@@H](O)CO)c2c1
InChIInChI=1S/C17H21NO6/c1-3-23-16(21)12-6-5-11-7-15(17(22)24-4-2)18(14(11)8-12)9-13(20)10-19/h5-8,13,19-20H,3-4,9-10H2,1-2H3/t13-/m1/s1
InChIKeyHOCJWTWORYEANN-CYBMUJFWSA-N
MW335.36 g/mol
LogP1.35
Rot. Bonds7

About diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate

diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate (PubChem CID 58767575) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate
PubChem CID58767575
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namediethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(C[C@@H](O)CO)c2c1
InChIInChI=1S/C17H21NO6/c1-3-23-16(21)12-6-5-11-7-15(17(22)24-4-2)18(14(11)8-12)9-13(20)10-19/h5-8,13,19-20H,3-4,9-10H2,1-2H3/t13-/m1/s1
InChIKeyHOCJWTWORYEANN-CYBMUJFWSA-N
XLogP1.35
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate
CID 67235939
ethyl 1,2-dicarbamoylindole-6-carboxylate
CID 174698877
diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate
CID 86682393
ethyl 4-hydroxybenzoate;propane-1,2,3-triol
CID 158935793
ethyl 1-methyl-2-oxoquinoline-7-carboxylate
CID 121231685
ethyl 5-fluoro-1-(2-methylpropyl)indole-2-carboxylate
CID 146348691
ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 105421719
ethyl 4-(2-methylpropyl)thieno[3,2-b]pyrrole-5-carboxylate
CID 1438845
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
ethyl 1-formylindole-5-carboxylate
CID 139975474
ethyl 1-(difluoromethyl)indole-2-carboxylate
CID 56618852
diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate
CID 168594671

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate?
The IUPAC name of diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate (CID 58767575) is diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate.
What is the SMILES notation for diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate?
The canonical SMILES for diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate is CCOC(=O)c1ccc2cc(C(=O)OCC)n(C[C@@H](O)CO)c2c1.
What is the InChIKey of diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate?
The InChIKey is HOCJWTWORYEANN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21NO6/c1-3-23-16(21)12-6-5-11-7-15(17(22)24-4-2)18(14(11)8-12)9-13(20)10-19/h5-8,13,19-20H,3-4,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate?
diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate is sourced from PubChem (CID 58767575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).