3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole

C23H29NO4S — CID 16748533

IUPAC3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole
SMILESCCOC(CCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)OCC
InChIInChI=1S/C23H29NO4S/c1-4-27-23(28-5-2)12-8-9-19-17-24(22-11-7-6-10-21(19)22)29(25,26)20-15-13-18(3)14-16-20/h6-7,10-11,13-17,23H,4-5,8-9,12H2,1-3H3
InChIKeyWGOSHFBSKBAGSS-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.91
Rot. Bonds10

About 3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole

3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole (PubChem CID 16748533) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole
PubChem CID16748533
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole
SMILESCCOC(CCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)OCC
InChIInChI=1S/C23H29NO4S/c1-4-27-23(28-5-2)12-8-9-19-17-24(22-11-7-6-10-21(19)22)29(25,26)20-15-13-18(3)14-16-20/h6-7,10-11,13-17,23H,4-5,8-9,12H2,1-3H3
InChIKeyWGOSHFBSKBAGSS-UHFFFAOYSA-N
XLogP4.91
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole (CID 16748533) is 3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole is CCOC(CCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)OCC.
What is the InChIKey of 3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is WGOSHFBSKBAGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-4-27-23(28-5-2)12-8-9-19-17-24(22-11-7-6-10-21(19)22)29(25,26)20-15-13-18(3)14-16-20/h6-7,10-11,13-17,23H,4-5,8-9,12H2,1-3H3.
What are the key properties of 3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole?
3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 415.56 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-diethoxybutyl)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 16748533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).