1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate

C16H19NO5 — CID 133055982

IUPAC1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(O)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO5/c1-5-21-14(19)12-13(18)10-8-6-7-9-11(10)17(12)15(20)22-16(2,3)4/h6-9,18H,5H2,1-4H3
InChIKeyGUZGWPCHOJIQIO-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.31
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate (PubChem CID 133055982) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
PubChem CID133055982
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(O)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO5/c1-5-21-14(19)12-13(18)10-8-6-7-9-11(10)17(12)15(20)22-16(2,3)4/h6-9,18H,5H2,1-4H3
InChIKeyGUZGWPCHOJIQIO-UHFFFAOYSA-N
XLogP3.31
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118
7-O-tert-butyl 5-O-ethyl benzo[c]carbazole-5,7-dicarboxylate
CID 122233617
1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
CID 171805338
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate
CID 100973545
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
ethyl 3-amino-2-benzoylindole-1-carboxylate
CID 10638516

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate (CID 133055982) is 1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate is CCOC(=O)c1c(O)c2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate?
The InChIKey is GUZGWPCHOJIQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-5-21-14(19)12-13(18)10-8-6-7-9-11(10)17(12)15(20)22-16(2,3)4/h6-9,18H,5H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate has a molecular weight of 305.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate is sourced from PubChem (CID 133055982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).