4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine

C26H24IN3O2S — CID 90054292

IUPAC4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C4=CCNCC4)cc3)cc3c(CI)ccnc32)cc1
InChIInChI=1S/C26H24IN3O2S/c1-18-2-8-23(9-3-18)33(31,32)30-25(16-24-22(17-27)12-15-29-26(24)30)21-6-4-19(5-7-21)20-10-13-28-14-11-20/h2-10,12,15-16,28H,11,13-14,17H2,1H3
InChIKeyVSGLEMNIOWZNNH-UHFFFAOYSA-N
MW569.47 g/mol
LogP5.56
Rot. Bonds5

About 4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine

4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 90054292) has the molecular formula C26H24IN3O2S and a molecular weight of 569.47 g/mol. Its IUPAC name is 4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID90054292
Molecular FormulaC26H24IN3O2S
Molecular Weight569.47 g/mol
Exact Mass569.06
IUPAC Name4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C4=CCNCC4)cc3)cc3c(CI)ccnc32)cc1
InChIInChI=1S/C26H24IN3O2S/c1-18-2-8-23(9-3-18)33(31,32)30-25(16-24-22(17-27)12-15-29-26(24)30)21-6-4-19(5-7-21)20-10-13-28-14-11-20/h2-10,12,15-16,28H,11,13-14,17H2,1H3
InChIKeyVSGLEMNIOWZNNH-UHFFFAOYSA-N
XLogP5.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90054318
1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67002720
4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
CID 118537751
4-chloro-2-(5-fluoro-1H-pyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 164572996
4-chloro-2-(1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 141080529
N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclopropanamine
CID 67147532
1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole
CID 90748214
4-ethyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 143483360
3-methyl-10-(4-methylphenyl)sulfonyl-11-quinoxalin-6-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67362613
5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
CID 177130203
4-chloro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 90054272
4-methoxy-2-(1-methoxyindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90868510

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine (CID 90054292) is 4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(-c3ccc(C4=CCNCC4)cc3)cc3c(CI)ccnc32)cc1.
What is the InChIKey of 4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is VSGLEMNIOWZNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IN3O2S/c1-18-2-8-23(9-3-18)33(31,32)30-25(16-24-22(17-27)12-15-29-26(24)30)21-6-4-19(5-7-21)20-10-13-28-14-11-20/h2-10,12,15-16,28H,11,13-14,17H2,1H3.
What are the key properties of 4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine?
4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 569.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90054292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).