methyl 2-(3-butanoylindol-1-yl)acetate

C15H17NO3 — CID 652014

IUPACmethyl 2-(3-butanoylindol-1-yl)acetate
SMILESCCCC(=O)c1cn(CC(=O)OC)c2ccccc12
InChIInChI=1S/C15H17NO3/c1-3-6-14(17)12-9-16(10-15(18)19-2)13-8-5-4-7-11(12)13/h4-5,7-9H,3,6,10H2,1-2H3
InChIKeyPUKCRIOBUVGGDF-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.80
Rot. Bonds5

About methyl 2-(3-butanoylindol-1-yl)acetate

methyl 2-(3-butanoylindol-1-yl)acetate (PubChem CID 652014) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl 2-(3-butanoylindol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-butanoylindol-1-yl)acetate
PubChem CID652014
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Namemethyl 2-(3-butanoylindol-1-yl)acetate
SMILESCCCC(=O)c1cn(CC(=O)OC)c2ccccc12
InChIInChI=1S/C15H17NO3/c1-3-6-14(17)12-9-16(10-15(18)19-2)13-8-5-4-7-11(12)13/h4-5,7-9H,3,6,10H2,1-2H3
InChIKeyPUKCRIOBUVGGDF-UHFFFAOYSA-N
XLogP2.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Jwh 018
CID 10382701
(1-Butyl-1H-indol-3-yl)-1-naphthalenylmethanone
CID 10471670
Jwh-200
CID 10045570
Xlr 11
CID 57501498
(1-(2-(4-Morpholinyl)ethyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11584525
Jwh 122
CID 44466638
(4-Ethyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 45270396
AM 2201
CID 53393997
(1-pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 44626619
AM-694
CID 9889172
1-methoxy-1H-indole-3-carbaldehyde
CID 398554
Jwh 203
CID 44397500

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-butanoylindol-1-yl)acetate?
The IUPAC name of methyl 2-(3-butanoylindol-1-yl)acetate (CID 652014) is methyl 2-(3-butanoylindol-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-butanoylindol-1-yl)acetate?
The canonical SMILES for methyl 2-(3-butanoylindol-1-yl)acetate is CCCC(=O)c1cn(CC(=O)OC)c2ccccc12.
What is the InChIKey of methyl 2-(3-butanoylindol-1-yl)acetate?
The InChIKey is PUKCRIOBUVGGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-6-14(17)12-9-16(10-15(18)19-2)13-8-5-4-7-11(12)13/h4-5,7-9H,3,6,10H2,1-2H3.
What are the key properties of methyl 2-(3-butanoylindol-1-yl)acetate?
methyl 2-(3-butanoylindol-1-yl)acetate has a molecular weight of 259.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-butanoylindol-1-yl)acetate is sourced from PubChem (CID 652014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).