5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole

C21H16ClNO2S — CID 12965793

IUPAC5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole
SMILESCS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C21H16ClNO2S/c1-26(24,25)17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-13-16(22)9-12-19(18)23-21/h2-13,23H,1H3
InChIKeyGHGONOUWVRYFEX-UHFFFAOYSA-N
MW381.88 g/mol
LogP5.56
Rot. Bonds3

About 5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole

5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole (PubChem CID 12965793) has the molecular formula C21H16ClNO2S and a molecular weight of 381.88 g/mol. Its IUPAC name is 5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole.

Molecular Properties

Compound Name5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole
PubChem CID12965793
Molecular FormulaC21H16ClNO2S
Molecular Weight381.88 g/mol
Exact Mass381.06
IUPAC Name5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole
SMILESCS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C21H16ClNO2S/c1-26(24,25)17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-13-16(22)9-12-19(18)23-21/h2-13,23H,1H3
InChIKeyGHGONOUWVRYFEX-UHFFFAOYSA-N
XLogP5.56
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.88
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole?
The IUPAC name of 5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole (CID 12965793) is 5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole.
What is the SMILES notation for 5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole?
The canonical SMILES for 5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole is CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1.
What is the InChIKey of 5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole?
The InChIKey is GHGONOUWVRYFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2S/c1-26(24,25)17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-13-16(22)9-12-19(18)23-21/h2-13,23H,1H3.
What are the key properties of 5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole?
5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole has a molecular weight of 381.88 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methylsulfonylphenyl)-3-phenyl-1H-indole is sourced from PubChem (CID 12965793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).