3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole

C16H14INO3S — CID 11339335

IUPAC3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
SMILESCOc1ccc2c(c1)c(I)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14INO3S/c1-11-3-6-13(7-4-11)22(19,20)18-10-15(17)14-9-12(21-2)5-8-16(14)18/h3-10H,1-2H3
InChIKeyCLVNIELZNSFSSJ-UHFFFAOYSA-N
MW427.26 g/mol
LogP3.80
Rot. Bonds3

About 3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole

3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole (PubChem CID 11339335) has the molecular formula C16H14INO3S and a molecular weight of 427.26 g/mol. Its IUPAC name is 3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
PubChem CID11339335
Molecular FormulaC16H14INO3S
Molecular Weight427.26 g/mol
Exact Mass426.97
IUPAC Name3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
SMILESCOc1ccc2c(c1)c(I)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14INO3S/c1-11-3-6-13(7-4-11)22(19,20)18-10-15(17)14-9-12(21-2)5-8-16(14)18/h3-10H,1-2H3
InChIKeyCLVNIELZNSFSSJ-UHFFFAOYSA-N
XLogP3.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 53.80
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

5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
CID 102196401
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 91016568
tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane
CID 59364221
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
N-[(2S)-2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
CID 125463928
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405
5-methoxy-1-(4-methylphenyl)sulfonyl-2H-indazol-3-one
CID 110169571
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
1-(4-methoxyphenyl)sulfonyl-3-methylindole
CID 66853930

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole (CID 11339335) is 3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole is COc1ccc2c(c1)c(I)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole?
The InChIKey is CLVNIELZNSFSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO3S/c1-11-3-6-13(7-4-11)22(19,20)18-10-15(17)14-9-12(21-2)5-8-16(14)18/h3-10H,1-2H3.
What are the key properties of 3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole?
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole has a molecular weight of 427.26 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 11339335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).