5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole

C22H27NO2S — CID 173217873

IUPAC5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole
SMILESCc1c(CCC(C)(C)C)c2cc(S(=O)(=O)c3ccccc3)ccc2n1C
InChIInChI=1S/C22H27NO2S/c1-16-19(13-14-22(2,3)4)20-15-18(11-12-21(20)23(16)5)26(24,25)17-9-7-6-8-10-17/h6-12,15H,13-14H2,1-5H3
InChIKeyAKCBEKRPSVQLFI-UHFFFAOYSA-N
MW369.53 g/mol
LogP5.30
Rot. Bonds4

About 5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole

5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole (PubChem CID 173217873) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole
PubChem CID173217873
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole
SMILESCc1c(CCC(C)(C)C)c2cc(S(=O)(=O)c3ccccc3)ccc2n1C
InChIInChI=1S/C22H27NO2S/c1-16-19(13-14-22(2,3)4)20-15-18(11-12-21(20)23(16)5)26(24,25)17-9-7-6-8-10-17/h6-12,15H,13-14H2,1-5H3
InChIKeyAKCBEKRPSVQLFI-UHFFFAOYSA-N
XLogP5.30
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole?
The IUPAC name of 5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole (CID 173217873) is 5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole.
What is the SMILES notation for 5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole?
The canonical SMILES for 5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole is Cc1c(CCC(C)(C)C)c2cc(S(=O)(=O)c3ccccc3)ccc2n1C.
What is the InChIKey of 5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole?
The InChIKey is AKCBEKRPSVQLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-16-19(13-14-22(2,3)4)20-15-18(11-12-21(20)23(16)5)26(24,25)17-9-7-6-8-10-17/h6-12,15H,13-14H2,1-5H3.
What are the key properties of 5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole?
5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole has a molecular weight of 369.53 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole is sourced from PubChem (CID 173217873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).