1-ethyl-2-(methylsulfonylmethyl)indol-4-amine

C12H16N2O2S — CID 117173779

IUPAC1-ethyl-2-(methylsulfonylmethyl)indol-4-amine
SMILESCCn1c(CS(C)(=O)=O)cc2c(N)cccc21
InChIInChI=1S/C12H16N2O2S/c1-3-14-9(8-17(2,15)16)7-10-11(13)5-4-6-12(10)14/h4-7H,3,8,13H2,1-2H3
InChIKeyLMDUZBLIACKKMZ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.79
Rot. Bonds3

About 1-ethyl-2-(methylsulfonylmethyl)indol-4-amine

1-ethyl-2-(methylsulfonylmethyl)indol-4-amine (PubChem CID 117173779) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-ethyl-2-(methylsulfonylmethyl)indol-4-amine.

Molecular Properties

Compound Name1-ethyl-2-(methylsulfonylmethyl)indol-4-amine
PubChem CID117173779
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-ethyl-2-(methylsulfonylmethyl)indol-4-amine
SMILESCCn1c(CS(C)(=O)=O)cc2c(N)cccc21
InChIInChI=1S/C12H16N2O2S/c1-3-14-9(8-17(2,15)16)7-10-11(13)5-4-6-12(10)14/h4-7H,3,8,13H2,1-2H3
InChIKeyLMDUZBLIACKKMZ-UHFFFAOYSA-N
XLogP1.79
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-ethyl-2-(methylsulfonylmethyl)indol-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-1-ethyl-2-(methylsulfonylmethyl)indole
CID 117173788
4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole
CID 117173791
2-(ethoxymethyl)-1-ethylindol-4-amine
CID 117173980
2-(ethylsulfonylmethyl)-1-methylindol-4-amine
CID 117173185
1-ethyl-2-[(propan-2-ylamino)methyl]indol-4-amine
CID 117173982
4-chloro-1-ethyl-2-(propan-2-ylsulfonylmethyl)indole
CID 117173790
1-ethyl-2-(methylsulfonylmethyl)indol-5-ol
CID 117177179
methyl 5-amino-1-ethyl-2-oxoquinoline-3-carboxylate
CID 142731581
1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid
CID 117180892
9-ethylcarbazol-3-amine;naphthalen-1-amine
CID 66872678
methylsulfonylmethane;naphthalen-1-amine
CID 158608928
1-ethyl-2-(ethylaminomethyl)indol-4-ol
CID 117173987

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(methylsulfonylmethyl)indol-4-amine?
The IUPAC name of 1-ethyl-2-(methylsulfonylmethyl)indol-4-amine (CID 117173779) is 1-ethyl-2-(methylsulfonylmethyl)indol-4-amine.
What is the SMILES notation for 1-ethyl-2-(methylsulfonylmethyl)indol-4-amine?
The canonical SMILES for 1-ethyl-2-(methylsulfonylmethyl)indol-4-amine is CCn1c(CS(C)(=O)=O)cc2c(N)cccc21.
What is the InChIKey of 1-ethyl-2-(methylsulfonylmethyl)indol-4-amine?
The InChIKey is LMDUZBLIACKKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-14-9(8-17(2,15)16)7-10-11(13)5-4-6-12(10)14/h4-7H,3,8,13H2,1-2H3.
What are the key properties of 1-ethyl-2-(methylsulfonylmethyl)indol-4-amine?
1-ethyl-2-(methylsulfonylmethyl)indol-4-amine has a molecular weight of 252.34 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(methylsulfonylmethyl)indol-4-amine is sourced from PubChem (CID 117173779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).