[3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate

C15H19FN2O2 — CID 167469026

IUPAC[3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate
SMILESCC(=O)Oc1cc(F)c(C)c2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C15H19FN2O2/c1-9-12(16)7-13(20-10(2)19)14-11(5-6-18(3)4)8-17-15(9)14/h7-8,17H,5-6H2,1-4H3
InChIKeyGSTIEKDLHUIUBX-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.64
Rot. Bonds4

About [3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate

[3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate (PubChem CID 167469026) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate
PubChem CID167469026
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name[3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate
SMILESCC(=O)Oc1cc(F)c(C)c2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C15H19FN2O2/c1-9-12(16)7-13(20-10(2)19)14-11(5-6-18(3)4)8-17-15(9)14/h7-8,17H,5-6H2,1-4H3
InChIKeyGSTIEKDLHUIUBX-UHFFFAOYSA-N
XLogP2.64
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.64
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-[2-(dimethylamino)ethyl]-5,6,7-trifluoro-1H-indol-4-ol
CID 164763881
[3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate
CID 162744827
[3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate
CID 177084728
2-[7-fluoro-4-(methoxymethyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 90836663
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] acetate;oxalic acid
CID 90674869
[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
[3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate
CID 164872831
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2,2-dimethyl-3-oxopropoxy]-2,2-dimethylpropanoate
CID 176651426
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
[3-[2-(dimethylamino)ethyl]-2-methylphenyl] carbamate
CID 66685340
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate (CID 167469026) is [3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate is CC(=O)Oc1cc(F)c(C)c2[nH]cc(CCN(C)C)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate?
The InChIKey is GSTIEKDLHUIUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-9-12(16)7-13(20-10(2)19)14-11(5-6-18(3)4)8-17-15(9)14/h7-8,17H,5-6H2,1-4H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate?
[3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate has a molecular weight of 278.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate is sourced from PubChem (CID 167469026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).