tert-butyl 3-acetylindole-1-carboxylate

C15H17NO3 — CID 14593498

IUPACtert-butyl 3-acetylindole-1-carboxylate
SMILESCC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C15H17NO3/c1-10(17)12-9-16(14(18)19-15(2,3)4)13-8-6-5-7-11(12)13/h5-9H,1-4H3
InChIKeyJPHRXDCUOPQYKE-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.63
Rot. Bonds1

About tert-butyl 3-acetylindole-1-carboxylate

tert-butyl 3-acetylindole-1-carboxylate (PubChem CID 14593498) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl 3-acetylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetylindole-1-carboxylate
PubChem CID14593498
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nametert-butyl 3-acetylindole-1-carboxylate
SMILESCC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C15H17NO3/c1-10(17)12-9-16(14(18)19-15(2,3)4)13-8-6-5-7-11(12)13/h5-9H,1-4H3
InChIKeyJPHRXDCUOPQYKE-UHFFFAOYSA-N
XLogP3.63
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]indole-1-carboxylate
CID 11326301
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
CID 163971727
CID 163971727
tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate
CID 100985229
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate
CID 102257186
tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate
CID 146249500
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-acetylindole-1-carboxylate (CID 14593498) is tert-butyl 3-acetylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-acetylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-acetylindole-1-carboxylate is CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-acetylindole-1-carboxylate?
The InChIKey is JPHRXDCUOPQYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(17)12-9-16(14(18)19-15(2,3)4)13-8-6-5-7-11(12)13/h5-9H,1-4H3.
What are the key properties of tert-butyl 3-acetylindole-1-carboxylate?
tert-butyl 3-acetylindole-1-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetylindole-1-carboxylate is sourced from PubChem (CID 14593498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).