3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole

C23H21NO2S — CID 10362126

IUPAC3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1C
InChIInChI=1S/C23H21NO2S/c1-15-8-9-18(14-16(15)2)22-20-6-4-5-7-21(20)24-23(22)17-10-12-19(13-11-17)27(3,25)26/h4-14,24H,1-3H3
InChIKeyLVZLWERZHBFTMD-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.52
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole

3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole (PubChem CID 10362126) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole
PubChem CID10362126
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1C
InChIInChI=1S/C23H21NO2S/c1-15-8-9-18(14-16(15)2)22-20-6-4-5-7-21(20)24-23(22)17-10-12-19(13-11-17)27(3,25)26/h4-14,24H,1-3H3
InChIKeyLVZLWERZHBFTMD-UHFFFAOYSA-N
XLogP5.52
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole (CID 10362126) is 3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
The InChIKey is LVZLWERZHBFTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-15-8-9-18(14-16(15)2)22-20-6-4-5-7-21(20)24-23(22)17-10-12-19(13-11-17)27(3,25)26/h4-14,24H,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole has a molecular weight of 375.49 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-(4-methylsulfonylphenyl)-1H-indole is sourced from PubChem (CID 10362126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).