3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole

C16H14INO2S — CID 118449865

IUPAC3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3cccc(C)c32)cc1
InChIInChI=1S/C16H14INO2S/c1-11-6-8-13(9-7-11)21(19,20)18-10-15(17)14-5-3-4-12(2)16(14)18/h3-10H,1-2H3
InChIKeyCSJBLTIYZMARBO-UHFFFAOYSA-N
MW411.26 g/mol
LogP4.10
Rot. Bonds2

About 3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole

3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole (PubChem CID 118449865) has the molecular formula C16H14INO2S and a molecular weight of 411.26 g/mol. Its IUPAC name is 3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole
PubChem CID118449865
Molecular FormulaC16H14INO2S
Molecular Weight411.26 g/mol
Exact Mass410.98
IUPAC Name3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3cccc(C)c32)cc1
InChIInChI=1S/C16H14INO2S/c1-11-6-8-13(9-7-11)21(19,20)18-10-15(17)14-5-3-4-12(2)16(14)18/h3-10H,1-2H3
InChIKeyCSJBLTIYZMARBO-UHFFFAOYSA-N
XLogP4.10
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-3,7-dimethylindole
CID 123930016
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
7-bromo-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 173164693
6-chloro-1-methyl-9-(4-methylphenyl)sulfonylcarbazole
CID 102042180
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
4-chloro-3-iodo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 118190050
4,9-dimethyl-2-(4-methylphenyl)sulfonylpyrido[3,4-b]indol-1-one
CID 102516278
7-methyl-1-pyridin-2-ylsulfonylindole-3-carbaldehyde
CID 71764561
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile
CID 123933161
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448

Frequently Asked Questions

What is the IUPAC name of 3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole (CID 118449865) is 3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2cc(I)c3cccc(C)c32)cc1.
What is the InChIKey of 3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole?
The InChIKey is CSJBLTIYZMARBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO2S/c1-11-6-8-13(9-7-11)21(19,20)18-10-15(17)14-5-3-4-12(2)16(14)18/h3-10H,1-2H3.
What are the key properties of 3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole?
3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole has a molecular weight of 411.26 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 118449865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).