1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine

C20H14FIN2O3S — CID 90412233

IUPAC1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2c1cc(I)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14FIN2O3S/c1-27-18-8-7-13(21)11-16(18)15-9-10-23-20-17(15)12-19(22)24(20)28(25,26)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyMYBPVNUECGQHIS-UHFFFAOYSA-N
MW508.31 g/mol
LogP4.69
Rot. Bonds4

About 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine (PubChem CID 90412233) has the molecular formula C20H14FIN2O3S and a molecular weight of 508.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine
PubChem CID90412233
Molecular FormulaC20H14FIN2O3S
Molecular Weight508.31 g/mol
Exact Mass507.98
IUPAC Name1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2c1cc(I)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14FIN2O3S/c1-27-18-8-7-13(21)11-16(18)15-9-10-23-20-17(15)12-19(22)24(20)28(25,26)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyMYBPVNUECGQHIS-UHFFFAOYSA-N
XLogP4.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.31
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 74888568
tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 118897231
tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 90411278
1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
CID 90420658
4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane
CID 159173347
5-(benzenesulfonyl)-6-iodopyrrolo[2,3-b]pyrazine
CID 141293822
1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 121228709
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025
N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
CID 91264428
1-(benzenesulfonyl)-2-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 68635063
1-(benzenesulfonyl)-2-iodo-7-methylpyrrolo[3,2-b]pyridine
CID 123134946
4-fluoro-1-methoxy-2-(2-phenylphenyl)benzene
CID 69117197

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine (CID 90412233) is 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2c1cc(I)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine?
The InChIKey is MYBPVNUECGQHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FIN2O3S/c1-27-18-8-7-13(21)11-16(18)15-9-10-23-20-17(15)12-19(22)24(20)28(25,26)14-5-3-2-4-6-14/h2-12H,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine has a molecular weight of 508.31 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90412233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).