2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium

C20H23N2O2S2+ — CID 176800426

IUPAC2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCc1c[nH]c2cccc(OC(=O)SSCc3ccccc3)c12
InChIInChI=1S/C20H22N2O2S2/c1-22(2)12-11-16-13-21-17-9-6-10-18(19(16)17)24-20(23)26-25-14-15-7-4-3-5-8-15/h3-10,13,21H,11-12,14H2,1-2H3/p+1
InChIKeyBVLCJHALROWOJT-UHFFFAOYSA-O
MW387.55 g/mol
LogP3.94
Rot. Bonds7

About 2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium

2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium (PubChem CID 176800426) has the molecular formula C20H23N2O2S2+ and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium
PubChem CID176800426
Molecular FormulaC20H23N2O2S2+
Molecular Weight387.55 g/mol
Exact Mass387.12
IUPAC Name2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCc1c[nH]c2cccc(OC(=O)SSCc3ccccc3)c12
InChIInChI=1S/C20H22N2O2S2/c1-22(2)12-11-16-13-21-17-9-6-10-18(19(16)17)24-20(23)26-25-14-15-7-4-3-5-8-15/h3-10,13,21H,11-12,14H2,1-2H3/p+1
InChIKeyBVLCJHALROWOJT-UHFFFAOYSA-O
XLogP3.94
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800447
2-[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 147653836
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 169186156
dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800442
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (3-methylbutan-2-yldisulfanyl)formate
CID 170212264
2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate
CID 166128427
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate
CID 170212186
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
CID 170212216
[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
CID 14185779
[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium
CID 162488036

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium (CID 176800426) is 2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium is C[NH+](C)CCc1c[nH]c2cccc(OC(=O)SSCc3ccccc3)c12.
What is the InChIKey of 2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium?
The InChIKey is BVLCJHALROWOJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O2S2/c1-22(2)12-11-16-13-21-17-9-6-10-18(19(16)17)24-20(23)26-25-14-15-7-4-3-5-8-15/h3-10,13,21H,11-12,14H2,1-2H3/p+1.
What are the key properties of 2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium?
2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium has a molecular weight of 387.55 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium is sourced from PubChem (CID 176800426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).