tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate

C16H20N2O2 — CID 130269109

IUPACtert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cccc(C#N)c21
InChIInChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)18-10-16(4,5)12-8-6-7-11(9-17)13(12)18/h6-8H,10H2,1-5H3
InChIKeyLLHKAKOGABRFCV-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.59
Rot. Bonds

About tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate

tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 130269109) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
PubChem CID130269109
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cccc(C#N)c21
InChIInChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)18-10-16(4,5)12-8-6-7-11(9-17)13(12)18/h6-8H,10H2,1-5H3
InChIKeyLLHKAKOGABRFCV-UHFFFAOYSA-N
XLogP3.59
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83445612
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596667
1-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxylic acid
CID 121383681
tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 121283517
tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate
CID 82490367
tert-butyl 8-tert-butyl-3,3-dimethyl-2,4-dihydroquinoxaline-1-carboxylate
CID 84645694
tert-butyl 3-(2-cyanophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957827
tert-butyl 7-(2-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957837
tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
CID 138703234
tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 145146130
tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate
CID 138580656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate (CID 130269109) is tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2cccc(C#N)c21.
What is the InChIKey of tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
The InChIKey is LLHKAKOGABRFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)18-10-16(4,5)12-8-6-7-11(9-17)13(12)18/h6-8H,10H2,1-5H3.
What are the key properties of tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 130269109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).