tert-butyl 2H-indole-3-carboxylate

C13H15NO2 — CID 141032584

IUPACtert-butyl 2H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=c2ccccc2=NC1
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-12(15)10-8-14-11-7-5-4-6-9(10)11/h4-7H,8H2,1-3H3
InChIKeyBTAIDOGPQCWGRI-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.81
Rot. Bonds1

About tert-butyl 2H-indole-3-carboxylate

tert-butyl 2H-indole-3-carboxylate (PubChem CID 141032584) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is tert-butyl 2H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2H-indole-3-carboxylate
PubChem CID141032584
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nametert-butyl 2H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=c2ccccc2=NC1
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-12(15)10-8-14-11-7-5-4-6-9(10)11/h4-7H,8H2,1-3H3
InChIKeyBTAIDOGPQCWGRI-UHFFFAOYSA-N
XLogP0.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-4-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478386
ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478387
ethyl (2R)-6-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478388
ethyl (2S)-6-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478389
ethyl (2R)-5-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478390
ethyl (2S)-5-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478391
ethyl (2R)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate
CID 93478392
ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate
CID 93478393
Methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate
CID 67807430
(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate
CID 71138787
2H-indol-3-ylmethyl acetate
CID 97049493
Tert-butyl 2-oxoindole-3-carboxylate
CID 150551101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2H-indole-3-carboxylate?
The IUPAC name of tert-butyl 2H-indole-3-carboxylate (CID 141032584) is tert-butyl 2H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 2H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 2H-indole-3-carboxylate is CC(C)(C)OC(=O)C1=c2ccccc2=NC1.
What is the InChIKey of tert-butyl 2H-indole-3-carboxylate?
The InChIKey is BTAIDOGPQCWGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)16-12(15)10-8-14-11-7-5-4-6-9(10)11/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2H-indole-3-carboxylate?
tert-butyl 2H-indole-3-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2H-indole-3-carboxylate is sourced from PubChem (CID 141032584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).