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

C17H24N2O4S — CID 168853125

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate
SMILESCOCCOCSC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C17H24N2O4S/c1-19(2)8-7-13-11-18-14-5-4-6-15(16(13)14)23-17(20)24-12-22-10-9-21-3/h4-6,11,18H,7-10,12H2,1-3H3
InChIKeyMPXSREBHNPIOJV-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.12
Rot. Bonds9

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

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate (PubChem CID 168853125) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate
PubChem CID168853125
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate
SMILESCOCCOCSC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C17H24N2O4S/c1-19(2)8-7-13-11-18-14-5-4-6-15(16(13)14)23-17(20)24-12-22-10-9-21-3/h4-6,11,18H,7-10,12H2,1-3H3
InChIKeyMPXSREBHNPIOJV-UHFFFAOYSA-N
XLogP3.12
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
CID 170212216
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (3-methylbutan-2-yldisulfanyl)formate
CID 170212264
[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] 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] (2,3-dimethylbutan-2-yldisulfanyl)formate
CID 170212186
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 169040368
4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid
CID 176651472
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] azetidine-3-carboxylate
CID 176589045

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate (CID 168853125) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate is COCCOCSC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate?
The InChIKey is MPXSREBHNPIOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-19(2)8-7-13-11-18-14-5-4-6-15(16(13)14)23-17(20)24-12-22-10-9-21-3/h4-6,11,18H,7-10,12H2,1-3H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate?
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate has a molecular weight of 352.46 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate is sourced from PubChem (CID 168853125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).