4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline

C21H18IN3O2S — CID 59811949

IUPAC4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1
InChIInChI=1S/C21H18IN3O2S/c1-24(2)17-10-8-15(9-11-17)16-12-19-20(22)14-25(21(19)23-13-16)28-27-26-18-6-4-3-5-7-18/h3-14H,1-2H3
InChIKeyZDYVDERKRFEDCX-UHFFFAOYSA-N
MW503.37 g/mol
LogP5.80
Rot. Bonds6

About 4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline

4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline (PubChem CID 59811949) has the molecular formula C21H18IN3O2S and a molecular weight of 503.37 g/mol. Its IUPAC name is 4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline
PubChem CID59811949
Molecular FormulaC21H18IN3O2S
Molecular Weight503.37 g/mol
Exact Mass503.02
IUPAC Name4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1
InChIInChI=1S/C21H18IN3O2S/c1-24(2)17-10-8-15(9-11-17)16-12-19-20(22)14-25(21(19)23-13-16)28-27-26-18-6-4-3-5-7-18/h3-14H,1-2H3
InChIKeyZDYVDERKRFEDCX-UHFFFAOYSA-N
XLogP5.80
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.37
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline 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

sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide
CID 160663958
4-[1-[tert-butyl(dimethyl)silyl]-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 59811991
4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 59811886
4-[5-[4-(dimethylamino)phenyl]pyrazin-2-yl]-N,N-dimethylaniline
CID 102012408
N,N-dimethyl-4-naphthalen-2-ylaniline
CID 46854357
5-[4-(dimethylamino)phenyl]-1-phenyl-3H-imidazo[4,5-b]pyrazin-2-one
CID 126469664
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
N,N-dimethyl-4-(3-phenyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline
CID 155539497
3-[4-(dimethylamino)phenyl]-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 174501483
9-iodo-6-methyl-3-phenylpyrido[2,3-b]indole
CID 134214427
N,N-dimethyl-3-(4-phenoxyphenyl)aniline
CID 57177626
4-([1]benzothiolo[2,3-c]pyridin-3-yl)-N,N-dimethylaniline
CID 122382956

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline (CID 59811949) is 4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline is CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.
What is the InChIKey of 4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline?
The InChIKey is ZDYVDERKRFEDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18IN3O2S/c1-24(2)17-10-8-15(9-11-17)16-12-19-20(22)14-25(21(19)23-13-16)28-27-26-18-6-4-3-5-7-18/h3-14H,1-2H3.
What are the key properties of 4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline?
4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline has a molecular weight of 503.37 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline is sourced from PubChem (CID 59811949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).