2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium

C19H27N4O4S+ — CID 135817887

IUPAC2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCn1c(O)c(/N=N/C(=O)[C@@H]2CCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C19H26N4O4S/c1-3-22(4-2)10-11-23-16-8-6-5-7-15(16)17(19(23)25)20-21-18(24)14-9-12-28(26,27)13-14/h5-8,14,25H,3-4,9-13H2,1-2H3/p+1/b21-20+/t14-/m1/s1
InChIKeyZTAFZXJYSZXFCK-YYZBOFOMSA-O
MW407.52 g/mol
LogP1.32
Rot. Bonds7

About 2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium

2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium (PubChem CID 135817887) has the molecular formula C19H27N4O4S+ and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium
PubChem CID135817887
Molecular FormulaC19H27N4O4S+
Molecular Weight407.52 g/mol
Exact Mass407.17
IUPAC Name2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCn1c(O)c(/N=N/C(=O)[C@@H]2CCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C19H26N4O4S/c1-3-22(4-2)10-11-23-16-8-6-5-7-15(16)17(19(23)25)20-21-18(24)14-9-12-28(26,27)13-14/h5-8,14,25H,3-4,9-13H2,1-2H3/p+1/b21-20+/t14-/m1/s1
InChIKeyZTAFZXJYSZXFCK-YYZBOFOMSA-O
XLogP1.32
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

diethyl-[2-[2-hydroxy-3-(3-methylbutanoyldiazenyl)indol-1-yl]ethyl]azanium
CID 135739771
diethyl-[2-[2-hydroxy-3-[[2-oxo-2-(propan-2-ylamino)acetyl]diazenyl]indol-1-yl]ethyl]azanium
CID 135575864
diethyl-[2-[3-(furan-2-carbonyldiazenyl)-2-hydroxyindol-1-yl]ethyl]azanium
CID 135710479
2-[3-[(2,4-difluorophenyl)diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium
CID 135734559
diethyl-[[2-hydroxy-3-[(4-methylbenzoyl)diazenyl]indol-1-yl]methyl]azanium
CID 2315375
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide
CID 137231616
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
(3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135554869
4-bromo-N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 4001444
N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide
CID 4501941
(3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide
CID 135817760

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium (CID 135817887) is 2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCn1c(O)c(/N=N/C(=O)[C@@H]2CCS(=O)(=O)C2)c2ccccc21.
What is the InChIKey of 2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium?
The InChIKey is ZTAFZXJYSZXFCK-YYZBOFOMSA-O. The full InChI is InChI=1S/C19H26N4O4S/c1-3-22(4-2)10-11-23-16-8-6-5-7-15(16)17(19(23)25)20-21-18(24)14-9-12-28(26,27)13-14/h5-8,14,25H,3-4,9-13H2,1-2H3/p+1/b21-20+/t14-/m1/s1.
What are the key properties of 2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium?
2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium has a molecular weight of 407.52 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-1,1-dioxothiolane-3-carbonyl]diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 135817887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).