1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine

C60H44FI3N6O9S3 — CID 162082762

IUPAC1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1.COc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1OC.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc(F)cc3)cnc21
InChIInChI=1S/C21H17IN2O4S.C20H15IN2O3S.C19H12FIN2O2S/c1-27-19-9-8-14(11-20(19)28-2)15-10-17-18(22)13-24(21(17)23-12-15)29(25,26)16-6-4-3-5-7-16;1-26-16-9-7-14(8-10-16)15-11-18-19(21)13-23(20(18)22-12-15)27(24,25)17-5-3-2-4-6-17;20-15-8-6-13(7-9-15)14-10-17-18(21)12-23(19(17)22-11-14)26(24,25)16-4-2-1-3-5-16/h3-13H,1-2H3;2-13H,1H3;1-12H
InChIKeyZCOBTPRWHKUMGS-UHFFFAOYSA-N
MW1488.96 g/mol
LogP13.80
Rot. Bonds12

About 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 162082762) has the molecular formula C60H44FI3N6O9S3 and a molecular weight of 1488.96 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine
PubChem CID162082762
Molecular FormulaC60H44FI3N6O9S3
Molecular Weight1488.96 g/mol
Exact Mass1487.95
IUPAC Name1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1.COc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1OC.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc(F)cc3)cnc21
InChIInChI=1S/C21H17IN2O4S.C20H15IN2O3S.C19H12FIN2O2S/c1-27-19-9-8-14(11-20(19)28-2)15-10-17-18(22)13-24(21(17)23-12-15)29(25,26)16-6-4-3-5-7-16;1-26-16-9-7-14(8-10-16)15-11-18-19(21)13-23(20(18)22-12-15)27(24,25)17-5-3-2-4-6-17;20-15-8-6-13(7-9-15)14-10-17-18(21)12-23(19(17)22-11-14)26(24,25)16-4-2-1-3-5-16/h3-13H,1-2H3;2-13H,1H3;1-12H
InChIKeyZCOBTPRWHKUMGS-UHFFFAOYSA-N
XLogP13.80
TPSA183.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.96
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

4-[[5-[3-(2-Fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
CID 90226293
3-(2,2-Difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
CID 90226295
3-(2,2-Difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 90226392
N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide
CID 90398768
5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-morpholin-4-ylsulfonylpyridin-2-amine
CID 50925574
1-(Benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 57830137
1-Benzenesulfonyl-3-(3-benzyloxy-4-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57891692
1H-Pyrrolo[2,3-b]pyridine, 5-(3,4-dimethoxyphenyl)-1-(phenylsulfonyl)-
CID 57891693
3-(3,4-Dimethoxyphenyl)-1-(4-phenoxyphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 57891707
3-(3,4-Dimethoxyphenyl)-1-(4-phenylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 57891730
5-[3-(3,4-Dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylisoquinoline
CID 57891780
3-(3,4-Dimethoxyphenyl)-1-[4-(3-methyl-4-pyridinyl)phenyl]sulfonylpyrrolo[2,3-b]pyridine
CID 57891782

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine (CID 162082762) is 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine is COc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1.COc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1OC.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc(F)cc3)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is ZCOBTPRWHKUMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN2O4S.C20H15IN2O3S.C19H12FIN2O2S/c1-27-19-9-8-14(11-20(19)28-2)15-10-17-18(22)13-24(21(17)23-12-15)29(25,26)16-6-4-3-5-7-16;1-26-16-9-7-14(8-10-16)15-11-18-19(21)13-23(20(18)22-12-15)27(24,25)17-5-3-2-4-6-17;20-15-8-6-13(7-9-15)14-10-17-18(21)12-23(19(17)22-11-14)26(24,25)16-4-2-1-3-5-16/h3-13H,1-2H3;2-13H,1H3;1-12H.
What are the key properties of 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 1488.96 g/mol, XLogP of 13.80, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162082762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).