5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate

C18H22ClNO4 — CID 90013497

IUPAC5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)OC(C)(C)C)c(Cl)cc2n1CC
InChIInChI=1S/C18H22ClNO4/c1-6-20-14-10-13(19)12(16(21)24-18(3,4)5)8-11(14)9-15(20)17(22)23-7-2/h8-10H,6-7H2,1-5H3
InChIKeyFKDLYEHRCBZEBV-UHFFFAOYSA-N
MW351.83 g/mol
LogP4.45
Rot. Bonds4

About 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate (PubChem CID 90013497) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate
PubChem CID90013497
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)OC(C)(C)C)c(Cl)cc2n1CC
InChIInChI=1S/C18H22ClNO4/c1-6-20-14-10-13(19)12(16(21)24-18(3,4)5)8-11(14)9-15(20)17(22)23-7-2/h8-10H,6-7H2,1-5H3
InChIKeyFKDLYEHRCBZEBV-UHFFFAOYSA-N
XLogP4.45
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-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 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate (CID 90013497) is 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate is CCOC(=O)c1cc2cc(C(=O)OC(C)(C)C)c(Cl)cc2n1CC.
What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate?
The InChIKey is FKDLYEHRCBZEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-6-20-14-10-13(19)12(16(21)24-18(3,4)5)8-11(14)9-15(20)17(22)23-7-2/h8-10H,6-7H2,1-5H3.
What are the key properties of 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate has a molecular weight of 351.83 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate is sourced from PubChem (CID 90013497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).