1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine

C24H19FN3O2S+ — CID 58758524

IUPAC1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine
SMILESC[N+]1=CCC(c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccccc4F)cc23)=C1
InChIInChI=1S/C24H19FN3O2S/c1-27-12-11-17(15-27)22-16-28(31(29,30)19-7-3-2-4-8-19)24-21(22)13-18(14-26-24)20-9-5-6-10-23(20)25/h2-10,12-16H,11H2,1H3/q+1
InChIKeyQYXIVHHLRFGFDO-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.54
Rot. Bonds4

About 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 58758524) has the molecular formula C24H19FN3O2S+ and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID58758524
Molecular FormulaC24H19FN3O2S+
Molecular Weight432.50 g/mol
Exact Mass432.12
IUPAC Name1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine
SMILESC[N+]1=CCC(c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccccc4F)cc23)=C1
InChIInChI=1S/C24H19FN3O2S/c1-27-12-11-17(15-27)22-16-28(31(29,30)19-7-3-2-4-8-19)24-21(22)13-18(14-26-24)20-9-5-6-10-23(20)25/h2-10,12-16H,11H2,1H3/q+1
InChIKeyQYXIVHHLRFGFDO-UHFFFAOYSA-N
XLogP4.54
TPSA54.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Way-208466
CID 10337743
N,N-Dimethyl-N-{2-[3-(1-naphthylsulfonyl)-1Hpyrrolo[2,3-b]pyridin-1-yl]ethyl}amine
CID 10407367
N-(2-{3-[(3-Fluorophenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}ethyl)-N-methylamine
CID 10449488
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
4-[5-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 44527045
1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 852078
7-Methyl-2-[3-(pyrrolidin-1-ylsulfonyl)phenyl]imidazo[1,2-a]pyridine
CID 941841
N,N-dimethyl-2-(3-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)ethanamine
CID 11709684
N-(2-(dimethylamino)ethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648887
N-(2-aminoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648890
4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 23648920
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648921

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine (CID 58758524) is 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine is C[N+]1=CCC(c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccccc4F)cc23)=C1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is QYXIVHHLRFGFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN3O2S/c1-27-12-11-17(15-27)22-16-28(31(29,30)19-7-3-2-4-8-19)24-21(22)13-18(14-26-24)20-9-5-6-10-23(20)25/h2-10,12-16H,11H2,1H3/q+1.
What are the key properties of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 432.50 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58758524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).