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

Analyze 1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).