4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine

C15H14BrIN2O2S — CID 178076035

IUPAC4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(I)cc3c2CN(C)C=C3Br)cc1
InChIInChI=1S/C15H14BrIN2O2S/c1-10-3-5-11(6-4-10)22(20,21)19-14-9-18(2)8-13(16)12(14)7-15(19)17/h3-8H,9H2,1-2H3
InChIKeyIXMVBSJMBIEPHB-UHFFFAOYSA-N
MW493.16 g/mol
LogP3.78
Rot. Bonds2

About 4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine

4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine (PubChem CID 178076035) has the molecular formula C15H14BrIN2O2S and a molecular weight of 493.16 g/mol. Its IUPAC name is 4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine
PubChem CID178076035
Molecular FormulaC15H14BrIN2O2S
Molecular Weight493.16 g/mol
Exact Mass491.90
IUPAC Name4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(I)cc3c2CN(C)C=C3Br)cc1
InChIInChI=1S/C15H14BrIN2O2S/c1-10-3-5-11(6-4-10)22(20,21)19-14-9-18(2)8-13(16)12(14)7-15(19)17/h3-8H,9H2,1-2H3
InChIKeyIXMVBSJMBIEPHB-UHFFFAOYSA-N
XLogP3.78
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.16
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene
CID 46915556
6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride
CID 175965023
5-bromo-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 156524125
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
4-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazole
CID 68743668
2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
CID 139230888
5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine
CID 170960246
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
1,2-dimethyl-4-(4-methylphenyl)sulfonylpiperazine
CID 110707656
4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline
CID 138975193
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2,6-dimethyl-1-(4-methylphenyl)sulfonylindole
CID 10709284

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine?
The IUPAC name of 4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine (CID 178076035) is 4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for 4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine is Cc1ccc(S(=O)(=O)n2c(I)cc3c2CN(C)C=C3Br)cc1.
What is the InChIKey of 4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine?
The InChIKey is IXMVBSJMBIEPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrIN2O2S/c1-10-3-5-11(6-4-10)22(20,21)19-14-9-18(2)8-13(16)12(14)7-15(19)17/h3-8H,9H2,1-2H3.
What are the key properties of 4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine?
4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine has a molecular weight of 493.16 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 178076035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).