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

C25H21N3O3S — CID 59812060

IUPAC4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22/h3-17H,1-2H3
InChIKeyOYSLDSLROUGKJN-UHFFFAOYSA-N
MW443.53 g/mol
LogP6.45
Rot. Bonds7

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

4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline (PubChem CID 59812060) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
PubChem CID59812060
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22/h3-17H,1-2H3
InChIKeyOYSLDSLROUGKJN-UHFFFAOYSA-N
XLogP6.45
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline (CID 59812060) is 4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.
What is the InChIKey of 4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The InChIKey is OYSLDSLROUGKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22/h3-17H,1-2H3.
What are the key properties of 4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline has a molecular weight of 443.53 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 59812060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).