[3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate

C14H16N2O3 — CID 166106979

IUPAC[3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate
SMILESCC(=O)Oc1cccc2[nH]cc(CC(=O)N(C)C)c12
InChIInChI=1S/C14H16N2O3/c1-9(17)19-12-6-4-5-11-14(12)10(8-15-11)7-13(18)16(2)3/h4-6,8,15H,7H2,1-3H3
InChIKeyNBUNIZHITZAZEZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.72
Rot. Bonds3

About [3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate

[3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate (PubChem CID 166106979) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is [3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate
PubChem CID166106979
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name[3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate
SMILESCC(=O)Oc1cccc2[nH]cc(CC(=O)N(C)C)c12
InChIInChI=1S/C14H16N2O3/c1-9(17)19-12-6-4-5-11-14(12)10(8-15-11)7-13(18)16(2)3/h4-6,8,15H,7H2,1-3H3
InChIKeyNBUNIZHITZAZEZ-UHFFFAOYSA-N
XLogP1.72
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780401
[3-[1,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780395
[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
[3-[2-[fluoromethyl(prop-2-enyl)amino]ethyl]-1H-indol-4-yl] acetate
CID 167499904
2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545
2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide
CID 170646986
3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 120524391
2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
CID 14185779
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
[3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate
CID 177084987

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate?
The IUPAC name of [3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate (CID 166106979) is [3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate.
What is the SMILES notation for [3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate?
The canonical SMILES for [3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate is CC(=O)Oc1cccc2[nH]cc(CC(=O)N(C)C)c12.
What is the InChIKey of [3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate?
The InChIKey is NBUNIZHITZAZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(17)19-12-6-4-5-11-14(12)10(8-15-11)7-13(18)16(2)3/h4-6,8,15H,7H2,1-3H3.
What are the key properties of [3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate?
[3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate has a molecular weight of 260.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate is sourced from PubChem (CID 166106979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).