5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

C20H20IN3O3S — CID 135332485

IUPAC5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3cc(N4CC5COCC5C4)cnc32)cc1
InChIInChI=1S/C20H20IN3O3S/c1-13-2-4-17(5-3-13)28(25,26)24-10-19(21)18-6-16(7-22-20(18)24)23-8-14-11-27-12-15(14)9-23/h2-7,10,14-15H,8-9,11-12H2,1H3
InChIKeyKQDROMRXKDWSFC-UHFFFAOYSA-N
MW509.37 g/mol
LogP3.27
Rot. Bonds3

About 5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (PubChem CID 135332485) has the molecular formula C20H20IN3O3S and a molecular weight of 509.37 g/mol. Its IUPAC name is 5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
PubChem CID135332485
Molecular FormulaC20H20IN3O3S
Molecular Weight509.37 g/mol
Exact Mass509.03
IUPAC Name5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3cc(N4CC5COCC5C4)cnc32)cc1
InChIInChI=1S/C20H20IN3O3S/c1-13-2-4-17(5-3-13)28(25,26)24-10-19(21)18-6-16(7-22-20(18)24)23-8-14-11-27-12-15(14)9-23/h2-7,10,14-15H,8-9,11-12H2,1H3
InChIKeyKQDROMRXKDWSFC-UHFFFAOYSA-N
XLogP3.27
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]morpholine
CID 67051512
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
CID 146509609
5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90064857
tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90029970
(3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 166093672
tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate
CID 90031353
1-(benzenesulfonyl)-N-cyclopropyl-3-iodopyrrolo[2,3-b]pyridine-5-carboxamide
CID 67085911
4-chloro-3-iodo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 118190050
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 73014138
1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 135332479
1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 135332524
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740

Frequently Asked Questions

What is the IUPAC name of 5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The IUPAC name of 5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (CID 135332485) is 5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.
What is the SMILES notation for 5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The canonical SMILES for 5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is Cc1ccc(S(=O)(=O)n2cc(I)c3cc(N4CC5COCC5C4)cnc32)cc1.
What is the InChIKey of 5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The InChIKey is KQDROMRXKDWSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O3S/c1-13-2-4-17(5-3-13)28(25,26)24-10-19(21)18-6-16(7-22-20(18)24)23-8-14-11-27-12-15(14)9-23/h2-7,10,14-15H,8-9,11-12H2,1H3.
What are the key properties of 5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole has a molecular weight of 509.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is sourced from PubChem (CID 135332485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).