4-methyl-3-(methylsulfonylmethyl)-1H-indole

C11H13NO2S — CID 117184546

IUPAC4-methyl-3-(methylsulfonylmethyl)-1H-indole
SMILESCc1cccc2[nH]cc(CS(C)(=O)=O)c12
InChIInChI=1S/C11H13NO2S/c1-8-4-3-5-10-11(8)9(6-12-10)7-15(2,13)14/h3-6,12H,7H2,1-2H3
InChIKeyCWMLEWWJXFKTBW-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.02
Rot. Bonds2

About 4-methyl-3-(methylsulfonylmethyl)-1H-indole

4-methyl-3-(methylsulfonylmethyl)-1H-indole (PubChem CID 117184546) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-methyl-3-(methylsulfonylmethyl)-1H-indole.

Molecular Properties

Compound Name4-methyl-3-(methylsulfonylmethyl)-1H-indole
PubChem CID117184546
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name4-methyl-3-(methylsulfonylmethyl)-1H-indole
SMILESCc1cccc2[nH]cc(CS(C)(=O)=O)c12
InChIInChI=1S/C11H13NO2S/c1-8-4-3-5-10-11(8)9(6-12-10)7-15(2,13)14/h3-6,12H,7H2,1-2H3
InChIKeyCWMLEWWJXFKTBW-UHFFFAOYSA-N
XLogP2.02
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methyl-1H-indol-3-yl)propan-2-one
CID 28806622
2-(4-methyl-1H-indol-3-yl)acetamide
CID 24905096
2-methyl-1-(4-methyl-1H-indol-3-yl)propan-2-ol
CID 117194759
3-[(4-bromophenyl)methyl]-4-methyl-1H-indole
CID 118021326
3,4-dimethyl-1H-indole;ethane
CID 143293593
(2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate
CID 6951138
3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid
CID 117171550
2-(methylamino)-N-[2-(4-methyl-1H-indol-3-yl)ethyl]acetamide
CID 119774518
2-(4-methyl-1H-indol-3-yl)-1-piperazin-1-ylethanone
CID 110833761
N-[(4-methyl-1H-indol-3-yl)methyl]cyclobutanamine
CID 117184532
2,2-dimethyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]propan-1-amine
CID 119114359
ethane;N-ethyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]propan-1-amine
CID 156836181

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylsulfonylmethyl)-1H-indole?
The IUPAC name of 4-methyl-3-(methylsulfonylmethyl)-1H-indole (CID 117184546) is 4-methyl-3-(methylsulfonylmethyl)-1H-indole.
What is the SMILES notation for 4-methyl-3-(methylsulfonylmethyl)-1H-indole?
The canonical SMILES for 4-methyl-3-(methylsulfonylmethyl)-1H-indole is Cc1cccc2[nH]cc(CS(C)(=O)=O)c12.
What is the InChIKey of 4-methyl-3-(methylsulfonylmethyl)-1H-indole?
The InChIKey is CWMLEWWJXFKTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8-4-3-5-10-11(8)9(6-12-10)7-15(2,13)14/h3-6,12H,7H2,1-2H3.
What are the key properties of 4-methyl-3-(methylsulfonylmethyl)-1H-indole?
4-methyl-3-(methylsulfonylmethyl)-1H-indole has a molecular weight of 223.30 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylsulfonylmethyl)-1H-indole is sourced from PubChem (CID 117184546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).