[1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate

C16H19NO3 — CID 15285578

IUPAC[1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate
SMILESCC(=O)OC(Cc1c[nH]c2ccccc12)C(=O)C(C)C
InChIInChI=1S/C16H19NO3/c1-10(2)16(19)15(20-11(3)18)8-12-9-17-14-7-5-4-6-13(12)14/h4-7,9-10,15,17H,8H2,1-3H3
InChIKeyMNIVLQOKRHODTM-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.87
Rot. Bonds5

About [1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate

[1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate (PubChem CID 15285578) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate
PubChem CID15285578
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name[1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate
SMILESCC(=O)OC(Cc1c[nH]c2ccccc12)C(=O)C(C)C
InChIInChI=1S/C16H19NO3/c1-10(2)16(19)15(20-11(3)18)8-12-9-17-14-7-5-4-6-13(12)14/h4-7,9-10,15,17H,8H2,1-3H3
InChIKeyMNIVLQOKRHODTM-UHFFFAOYSA-N
XLogP2.87
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate?
The IUPAC name of [1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate (CID 15285578) is [1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate.
What is the SMILES notation for [1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate?
The canonical SMILES for [1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate is CC(=O)OC(Cc1c[nH]c2ccccc12)C(=O)C(C)C.
What is the InChIKey of [1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate?
The InChIKey is MNIVLQOKRHODTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10(2)16(19)15(20-11(3)18)8-12-9-17-14-7-5-4-6-13(12)14/h4-7,9-10,15,17H,8H2,1-3H3.
What are the key properties of [1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate?
[1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate has a molecular weight of 273.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl] acetate is sourced from PubChem (CID 15285578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).