1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole

C16H16ClNO2S — CID 110751917

IUPAC1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole
SMILESCC1CN(S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C16H16ClNO2S/c1-12-10-18(16-5-3-2-4-15(12)16)21(19,20)11-13-6-8-14(17)9-7-13/h2-9,12H,10-11H2,1H3
InChIKeyWXRYQTJPUVDITK-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.79
Rot. Bonds3

About 1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole

1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole (PubChem CID 110751917) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole
PubChem CID110751917
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole
SMILESCC1CN(S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C16H16ClNO2S/c1-12-10-18(16-5-3-2-4-15(12)16)21(19,20)11-13-6-8-14(17)9-7-13/h2-9,12H,10-11H2,1H3
InChIKeyWXRYQTJPUVDITK-UHFFFAOYSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
CID 110393938
methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate
CID 110672711
3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole
CID 87026996
3-[(4-chlorophenyl)methylsulfonyl]-2-methyl-1,3-oxazolidine
CID 110740261
1-[(4-chlorophenyl)methylsulfonyl]-2,4-dimethylpiperazine
CID 110707864
2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110294795
1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
CID 121146240
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840
3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole
CID 60534914
4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841
1-cyclopropyl-4-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroquinoxaline
CID 110715223
8-fluoro-5-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]quinoline
CID 60534849

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole (CID 110751917) is 1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole is CC1CN(S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole?
The InChIKey is WXRYQTJPUVDITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-12-10-18(16-5-3-2-4-15(12)16)21(19,20)11-13-6-8-14(17)9-7-13/h2-9,12H,10-11H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole?
1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole has a molecular weight of 321.83 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole is sourced from PubChem (CID 110751917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).