1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate

C17H19NO5 — CID 59849612

IUPAC1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate
SMILESCCOC(=O)c1cc(C=O)c2ccn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C17H19NO5/c1-5-22-15(20)11-8-12(10-19)13-6-7-18(14(13)9-11)16(21)23-17(2,3)4/h6-10H,5H2,1-4H3
InChIKeyXYPGLIMPMQFHSF-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.41
Rot. Bonds3

About 1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate

1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate (PubChem CID 59849612) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate
PubChem CID59849612
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate
SMILESCCOC(=O)c1cc(C=O)c2ccn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C17H19NO5/c1-5-22-15(20)11-8-12(10-19)13-6-7-18(14(13)9-11)16(21)23-17(2,3)4/h6-10H,5H2,1-4H3
InChIKeyXYPGLIMPMQFHSF-UHFFFAOYSA-N
XLogP3.41
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
CID 59497618
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 6-bromo-4-(hydroxymethyl)indole-1-carboxylate
CID 169261897
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
diethyl 4-oxoquinoline-1,6-dicarboxylate
CID 132565800
ethyl 3-formyl-4-(3-oxopropyl)benzoate
CID 134643872
tert-butyl 4-propylindole-1-carboxylate
CID 70451339
1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
CID 171805338
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate (CID 59849612) is 1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate is CCOC(=O)c1cc(C=O)c2ccn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate?
The InChIKey is XYPGLIMPMQFHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-5-22-15(20)11-8-12(10-19)13-6-7-18(14(13)9-11)16(21)23-17(2,3)4/h6-10H,5H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate?
1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate is sourced from PubChem (CID 59849612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).