2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate

C16H18ClNO4 — CID 68508263

IUPAC2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
SMILESCCOC(=O)n1c(C(=O)OC(C)(C)C)cc2cc(Cl)ccc21
InChIInChI=1S/C16H18ClNO4/c1-5-21-15(20)18-12-7-6-11(17)8-10(12)9-13(18)14(19)22-16(2,3)4/h6-9H,5H2,1-4H3
InChIKeyPNCRHGNODZFIEZ-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.25
Rot. Bonds2

About 2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate

2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate (PubChem CID 68508263) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
PubChem CID68508263
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
SMILESCCOC(=O)n1c(C(=O)OC(C)(C)C)cc2cc(Cl)ccc21
InChIInChI=1S/C16H18ClNO4/c1-5-21-15(20)18-12-7-6-11(17)8-10(12)9-13(18)14(19)22-16(2,3)4/h6-9H,5H2,1-4H3
InChIKeyPNCRHGNODZFIEZ-UHFFFAOYSA-N
XLogP4.25
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate
CID 140971272
tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate
CID 91475479
6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 129268980
tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
CID 170561081
1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate
CID 73013562
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate
CID 90013497
methyl 5-chloro-1-methylindole-2-carboxylate
CID 4777715
2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate
CID 57169187
ethyl 5-chloro-1-(4-methyl-2-pyridinyl)indole-2-carboxylate
CID 134843904
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate
CID 129244554

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate (CID 68508263) is 2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate is CCOC(=O)n1c(C(=O)OC(C)(C)C)cc2cc(Cl)ccc21.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate?
The InChIKey is PNCRHGNODZFIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-5-21-15(20)18-12-7-6-11(17)8-10(12)9-13(18)14(19)22-16(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of 2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate has a molecular weight of 323.78 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate is sourced from PubChem (CID 68508263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).