(3-butyl-2-oxo-1H-indol-3-yl) acetate

C14H17NO3 — CID 135122010

IUPAC(3-butyl-2-oxo-1H-indol-3-yl) acetate
SMILESCCCCC1(OC(C)=O)C(=O)Nc2ccccc21
InChIInChI=1S/C14H17NO3/c1-3-4-9-14(18-10(2)16)11-7-5-6-8-12(11)15-13(14)17/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyIOQLJRTUXZMIIR-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.59
Rot. Bonds4

About (3-butyl-2-oxo-1H-indol-3-yl) acetate

(3-butyl-2-oxo-1H-indol-3-yl) acetate (PubChem CID 135122010) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3-butyl-2-oxo-1H-indol-3-yl) acetate.

Molecular Properties

Compound Name(3-butyl-2-oxo-1H-indol-3-yl) acetate
PubChem CID135122010
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3-butyl-2-oxo-1H-indol-3-yl) acetate
SMILESCCCCC1(OC(C)=O)C(=O)Nc2ccccc21
InChIInChI=1S/C14H17NO3/c1-3-4-9-14(18-10(2)16)11-7-5-6-8-12(11)15-13(14)17/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyIOQLJRTUXZMIIR-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-2-oxo-1H-indol-3-yl) acetate?
The IUPAC name of (3-butyl-2-oxo-1H-indol-3-yl) acetate (CID 135122010) is (3-butyl-2-oxo-1H-indol-3-yl) acetate.
What is the SMILES notation for (3-butyl-2-oxo-1H-indol-3-yl) acetate?
The canonical SMILES for (3-butyl-2-oxo-1H-indol-3-yl) acetate is CCCCC1(OC(C)=O)C(=O)Nc2ccccc21.
What is the InChIKey of (3-butyl-2-oxo-1H-indol-3-yl) acetate?
The InChIKey is IOQLJRTUXZMIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-9-14(18-10(2)16)11-7-5-6-8-12(11)15-13(14)17/h5-8H,3-4,9H2,1-2H3,(H,15,17).
What are the key properties of (3-butyl-2-oxo-1H-indol-3-yl) acetate?
(3-butyl-2-oxo-1H-indol-3-yl) acetate has a molecular weight of 247.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2-oxo-1H-indol-3-yl) acetate is sourced from PubChem (CID 135122010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).