tert-butyl 5-cyano-3-ethylindole-1-carboxylate

C16H18N2O2 — CID 123592216

IUPACtert-butyl 5-cyano-3-ethylindole-1-carboxylate
SMILESCCc1cn(C(=O)OC(C)(C)C)c2ccc(C#N)cc12
InChIInChI=1S/C16H18N2O2/c1-5-12-10-18(15(19)20-16(2,3)4)14-7-6-11(9-17)8-13(12)14/h6-8,10H,5H2,1-4H3
InChIKeyMHKGARFADOLNCR-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.86
Rot. Bonds1

About tert-butyl 5-cyano-3-ethylindole-1-carboxylate

tert-butyl 5-cyano-3-ethylindole-1-carboxylate (PubChem CID 123592216) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl 5-cyano-3-ethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-3-ethylindole-1-carboxylate
PubChem CID123592216
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nametert-butyl 5-cyano-3-ethylindole-1-carboxylate
SMILESCCc1cn(C(=O)OC(C)(C)C)c2ccc(C#N)cc12
InChIInChI=1S/C16H18N2O2/c1-5-12-10-18(15(19)20-16(2,3)4)14-7-6-11(9-17)8-13(12)14/h6-8,10H,5H2,1-4H3
InChIKeyMHKGARFADOLNCR-UHFFFAOYSA-N
XLogP3.86
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-chloro-6-cyanoindole-1-carboxylate
CID 119081590
tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
CID 18617754
tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate
CID 123842257
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
CID 163211806
tert-butyl 5-cyanoisoindole-2-carboxylate
CID 66726851
tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 123936275
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate
CID 123505341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-3-ethylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-cyano-3-ethylindole-1-carboxylate (CID 123592216) is tert-butyl 5-cyano-3-ethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-3-ethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-3-ethylindole-1-carboxylate is CCc1cn(C(=O)OC(C)(C)C)c2ccc(C#N)cc12.
What is the InChIKey of tert-butyl 5-cyano-3-ethylindole-1-carboxylate?
The InChIKey is MHKGARFADOLNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-5-12-10-18(15(19)20-16(2,3)4)14-7-6-11(9-17)8-13(12)14/h6-8,10H,5H2,1-4H3.
What are the key properties of tert-butyl 5-cyano-3-ethylindole-1-carboxylate?
tert-butyl 5-cyano-3-ethylindole-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-3-ethylindole-1-carboxylate is sourced from PubChem (CID 123592216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).