3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole

C16H14INO2S — CID 155510708

IUPAC3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole
SMILESCc1ccc(S(=O)(=O)c2[nH]c3cc(C)ccc3c2I)cc1
InChIInChI=1S/C16H14INO2S/c1-10-3-6-12(7-4-10)21(19,20)16-15(17)13-8-5-11(2)9-14(13)18-16/h3-9,18H,1-2H3
InChIKeyUNTJDZGUFCRDEY-UHFFFAOYSA-N
MW411.26 g/mol
LogP4.22
Rot. Bonds2

About 3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole

3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole (PubChem CID 155510708) has the molecular formula C16H14INO2S and a molecular weight of 411.26 g/mol. Its IUPAC name is 3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole.

Molecular Properties

Compound Name3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole
PubChem CID155510708
Molecular FormulaC16H14INO2S
Molecular Weight411.26 g/mol
Exact Mass410.98
IUPAC Name3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole
SMILESCc1ccc(S(=O)(=O)c2[nH]c3cc(C)ccc3c2I)cc1
InChIInChI=1S/C16H14INO2S/c1-10-3-6-12(7-4-10)21(19,20)16-15(17)13-8-5-11(2)9-14(13)18-16/h3-9,18H,1-2H3
InChIKeyUNTJDZGUFCRDEY-UHFFFAOYSA-N
XLogP4.22
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1~{H}-indol-2-yl)benzenesulfonamide
CID 127029020
2-(4-(methylsulfonyl)phenyl)-3-p-tolyl-1H-indole
CID 10021497
3-(3,4-dimethylphenyl)-2-(4-(methylsulfonyl)phenyl)-1H-indole
CID 10362126
4-(3-p-tolyl-1H-indol-2-yl)benzenesulfonamide
CID 10406349
2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-indole
CID 11725257
3-(4-fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-1H-indole
CID 15337398
5-methyl-2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-indole
CID 22285778
benzyl 1H-indol-2-yl sulfide
CID 1811376
1H-Indole, 2-(phenylthio)-
CID 821198
3-(2,4-Difluoro-benzyl)-6-methanesulfonyl-2-methyl-1H-indole
CID 10449604
3-(4-Fluoro-benzyl)-6-methanesulfonyl-2-methyl-1H-indole
CID 11404334
1H-Indole-2-sulfonamide
CID 14256301

Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole?
The IUPAC name of 3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole (CID 155510708) is 3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole.
What is the SMILES notation for 3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole?
The canonical SMILES for 3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole is Cc1ccc(S(=O)(=O)c2[nH]c3cc(C)ccc3c2I)cc1.
What is the InChIKey of 3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole?
The InChIKey is UNTJDZGUFCRDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO2S/c1-10-3-6-12(7-4-10)21(19,20)16-15(17)13-8-5-11(2)9-14(13)18-16/h3-9,18H,1-2H3.
What are the key properties of 3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole?
3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole has a molecular weight of 411.26 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-methyl-2-(4-methylphenyl)sulfonyl-1H-indole is sourced from PubChem (CID 155510708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).