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

C16H22N2O2S — CID 170212216

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
SMILESCCCSC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C16H22N2O2S/c1-4-10-21-16(19)20-14-7-5-6-13-15(14)12(11-17-13)8-9-18(2)3/h5-7,11,17H,4,8-10H2,1-3H3
InChIKeyAQKYJMNLNUSGIV-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.91
Rot. Bonds6

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

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate (PubChem CID 170212216) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
PubChem CID170212216
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
SMILESCCCSC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C16H22N2O2S/c1-4-10-21-16(19)20-14-7-5-6-13-15(14)12(11-17-13)8-9-18(2)3/h5-7,11,17H,4,8-10H2,1-3H3
InChIKeyAQKYJMNLNUSGIV-UHFFFAOYSA-N
XLogP3.91
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
[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] (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] 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] 4,4-dimethylpentanoate
CID 167476981
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate
CID 176589045
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] N-amino-N-propan-2-ylsulfanylcarbamate
CID 167476910
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 169040368

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate (CID 170212216) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate is CCCSC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate?
The InChIKey is AQKYJMNLNUSGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-4-10-21-16(19)20-14-7-5-6-13-15(14)12(11-17-13)8-9-18(2)3/h5-7,11,17H,4,8-10H2,1-3H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate?
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate has a molecular weight of 306.43 g/mol, XLogP of 3.91, 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] propylsulfanylformate is sourced from PubChem (CID 170212216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).