[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate

C20H22N2O3 — CID 169040368

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc3[nH]cc(CCN(C)C)c23)cc1
InChIInChI=1S/C20H22N2O3/c1-22(2)12-11-15-13-21-17-5-4-6-18(19(15)17)25-20(23)14-7-9-16(24-3)10-8-14/h4-10,13,21H,11-12H2,1-3H3
InChIKeyWMEJGPSJQIAPNC-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.50
Rot. Bonds6

About [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate (PubChem CID 169040368) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
PubChem CID169040368
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc3[nH]cc(CCN(C)C)c23)cc1
InChIInChI=1S/C20H22N2O3/c1-22(2)12-11-15-13-21-17-5-4-6-18(19(15)17)25-20(23)14-7-9-16(24-3)10-8-14/h4-10,13,21H,11-12H2,1-3H3
InChIKeyWMEJGPSJQIAPNC-UHFFFAOYSA-N
XLogP3.50
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 170218830
[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]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[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
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
CID 170212216
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate
CID 176589045
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651508
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate
CID 168853125
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (3-methylbutan-2-yldisulfanyl)formate
CID 170212264

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate (CID 169040368) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc3[nH]cc(CCN(C)C)c23)cc1.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate?
The InChIKey is WMEJGPSJQIAPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-22(2)12-11-15-13-21-17-5-4-6-18(19(15)17)25-20(23)14-7-9-16(24-3)10-8-14/h4-10,13,21H,11-12H2,1-3H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate?
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate has a molecular weight of 338.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 169040368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).