5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole

C27H29NO3S2 — CID 86221058

IUPAC5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole
SMILESCCCCCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(S(=O)c3ccccc3)cc12
InChIInChI=1S/C27H29NO3S2/c1-3-4-5-7-10-22-20-28(33(30,31)25-16-13-21(2)14-17-25)27-18-15-24(19-26(22)27)32(29)23-11-8-6-9-12-23/h6,8-9,11-20H,3-5,7,10H2,1-2H3
InChIKeyVDLJRICVQWXPJB-UHFFFAOYSA-N
MW479.67 g/mol
LogP6.48
Rot. Bonds9

About 5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole

5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole (PubChem CID 86221058) has the molecular formula C27H29NO3S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole
PubChem CID86221058
Molecular FormulaC27H29NO3S2
Molecular Weight479.67 g/mol
Exact Mass479.16
IUPAC Name5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole
SMILESCCCCCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(S(=O)c3ccccc3)cc12
InChIInChI=1S/C27H29NO3S2/c1-3-4-5-7-10-22-20-28(33(30,31)25-16-13-21(2)14-17-25)27-18-15-24(19-26(22)27)32(29)23-11-8-6-9-12-23/h6,8-9,11-20H,3-5,7,10H2,1-2H3
InChIKeyVDLJRICVQWXPJB-UHFFFAOYSA-N
XLogP6.48
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-propylindol-5-ol
CID 59444295
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405
2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one
CID 132575549
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate
CID 102359411
3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole
CID 86057448
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide
CID 159825175
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole (CID 86221058) is 5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole is CCCCCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(S(=O)c3ccccc3)cc12.
What is the InChIKey of 5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole?
The InChIKey is VDLJRICVQWXPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S2/c1-3-4-5-7-10-22-20-28(33(30,31)25-16-13-21(2)14-17-25)27-18-15-24(19-26(22)27)32(29)23-11-8-6-9-12-23/h6,8-9,11-20H,3-5,7,10H2,1-2H3.
What are the key properties of 5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole?
5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole has a molecular weight of 479.67 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-3-hexyl-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 86221058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).