[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate

C19H28N2O2S2 — CID 170212186

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate
SMILESCC(C)C(C)(C)SSC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C19H28N2O2S2/c1-13(2)19(3,4)25-24-18(22)23-16-9-7-8-15-17(16)14(12-20-15)10-11-21(5)6/h7-9,12-13,20H,10-11H2,1-6H3
InChIKeyJWNWXKQYZIIWBU-UHFFFAOYSA-N
MW380.58 g/mol
LogP5.59
Rot. Bonds7

About [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate (PubChem CID 170212186) has the molecular formula C19H28N2O2S2 and a molecular weight of 380.58 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate
PubChem CID170212186
Molecular FormulaC19H28N2O2S2
Molecular Weight380.58 g/mol
Exact Mass380.16
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate
SMILESCC(C)C(C)(C)SSC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C19H28N2O2S2/c1-13(2)19(3,4)25-24-18(22)23-16-9-7-8-15-17(16)14(12-20-15)10-11-21(5)6/h7-9,12-13,20H,10-11H2,1-6H3
InChIKeyJWNWXKQYZIIWBU-UHFFFAOYSA-N
XLogP5.59
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (3-methylbutan-2-yldisulfanyl)formate
CID 170212264
[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] (2R)-2,3-dimethylbutanoate
CID 176651518
[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] 2,3,3,4,5,6,6-heptamethylheptanoate
CID 176917034
[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] N-amino-N-propan-2-ylsulfanylcarbamate
CID 167476910
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
CID 167476980
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate
CID 168853125

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate (CID 170212186) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate is CC(C)C(C)(C)SSC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate?
The InChIKey is JWNWXKQYZIIWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S2/c1-13(2)19(3,4)25-24-18(22)23-16-9-7-8-15-17(16)14(12-20-15)10-11-21(5)6/h7-9,12-13,20H,10-11H2,1-6H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate?
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate has a molecular weight of 380.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate is sourced from PubChem (CID 170212186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).