tert-butyl 3-chloro-6-cyanoindole-1-carboxylate

C14H13ClN2O2 — CID 119081590

IUPACtert-butyl 3-chloro-6-cyanoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cl)c2ccc(C#N)cc21
InChIInChI=1S/C14H13ClN2O2/c1-14(2,3)19-13(18)17-8-11(15)10-5-4-9(7-16)6-12(10)17/h4-6,8H,1-3H3
InChIKeyAATMIVDZZUWASH-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.95
Rot. Bonds

About tert-butyl 3-chloro-6-cyanoindole-1-carboxylate

tert-butyl 3-chloro-6-cyanoindole-1-carboxylate (PubChem CID 119081590) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is tert-butyl 3-chloro-6-cyanoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-6-cyanoindole-1-carboxylate
PubChem CID119081590
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Nametert-butyl 3-chloro-6-cyanoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cl)c2ccc(C#N)cc21
InChIInChI=1S/C14H13ClN2O2/c1-14(2,3)19-13(18)17-8-11(15)10-5-4-9(7-16)6-12(10)17/h4-6,8H,1-3H3
InChIKeyAATMIVDZZUWASH-UHFFFAOYSA-N
XLogP3.95
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
tert-butyl 5-cyanoisoindole-2-carboxylate
CID 66726851
1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane
CID 178117310
tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate
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tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate
CID 123505341
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
CID 163211806
tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
CID 71464018
tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
CID 18617754
tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate
CID 123437889
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-6-cyanoindole-1-carboxylate?
The IUPAC name of tert-butyl 3-chloro-6-cyanoindole-1-carboxylate (CID 119081590) is tert-butyl 3-chloro-6-cyanoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-6-cyanoindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-6-cyanoindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Cl)c2ccc(C#N)cc21.
What is the InChIKey of tert-butyl 3-chloro-6-cyanoindole-1-carboxylate?
The InChIKey is AATMIVDZZUWASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-14(2,3)19-13(18)17-8-11(15)10-5-4-9(7-16)6-12(10)17/h4-6,8H,1-3H3.
What are the key properties of tert-butyl 3-chloro-6-cyanoindole-1-carboxylate?
tert-butyl 3-chloro-6-cyanoindole-1-carboxylate has a molecular weight of 276.72 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-6-cyanoindole-1-carboxylate is sourced from PubChem (CID 119081590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).