tert-butyl 2-(3-acetylindol-1-yl)acetate

C16H19NO3 — CID 118322378

IUPACtert-butyl 2-(3-acetylindol-1-yl)acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C16H19NO3/c1-11(18)13-9-17(10-15(19)20-16(2,3)4)14-8-6-5-7-12(13)14/h5-9H,10H2,1-4H3
InChIKeyLQPHUTKWTRZYGY-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 2-(3-acetylindol-1-yl)acetate

tert-butyl 2-(3-acetylindol-1-yl)acetate (PubChem CID 118322378) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl 2-(3-acetylindol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-acetylindol-1-yl)acetate
PubChem CID118322378
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nametert-butyl 2-(3-acetylindol-1-yl)acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C16H19NO3/c1-11(18)13-9-17(10-15(19)20-16(2,3)4)14-8-6-5-7-12(13)14/h5-9H,10H2,1-4H3
InChIKeyLQPHUTKWTRZYGY-UHFFFAOYSA-N
XLogP3.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetylindol-1-yl)-N-tert-butylacetamide
CID 972491
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
methyl 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetate
CID 2973654
tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate
CID 118323541
2-(3-acetylindol-1-yl)acetaldehyde
CID 130321343
2-(3-acetylindol-1-yl)-N-propylacetamide
CID 117098452
2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone
CID 159019600
2-(3-acetylindol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 1088565
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
tert-butyl 3-(3-bromoindol-1-yl)propanoate
CID 116662687
methyl 2-[3-[2-(diethylamino)-2-oxoacetyl]indol-1-yl]acetate
CID 21380679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-acetylindol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-acetylindol-1-yl)acetate (CID 118322378) is tert-butyl 2-(3-acetylindol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-acetylindol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-acetylindol-1-yl)acetate is CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 2-(3-acetylindol-1-yl)acetate?
The InChIKey is LQPHUTKWTRZYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(18)13-9-17(10-15(19)20-16(2,3)4)14-8-6-5-7-12(13)14/h5-9H,10H2,1-4H3.
What are the key properties of tert-butyl 2-(3-acetylindol-1-yl)acetate?
tert-butyl 2-(3-acetylindol-1-yl)acetate has a molecular weight of 273.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-acetylindol-1-yl)acetate is sourced from PubChem (CID 118322378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).