2-(ethylsulfonylmethyl)-1-methylindol-4-amine

C12H16N2O2S — CID 117173185

IUPAC2-(ethylsulfonylmethyl)-1-methylindol-4-amine
SMILESCCS(=O)(=O)Cc1cc2c(N)cccc2n1C
InChIInChI=1S/C12H16N2O2S/c1-3-17(15,16)8-9-7-10-11(13)5-4-6-12(10)14(9)2/h4-7H,3,8,13H2,1-2H3
InChIKeyPQOHXRVHBGTHPE-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.70
Rot. Bonds3

About 2-(ethylsulfonylmethyl)-1-methylindol-4-amine

2-(ethylsulfonylmethyl)-1-methylindol-4-amine (PubChem CID 117173185) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(ethylsulfonylmethyl)-1-methylindol-4-amine.

Molecular Properties

Compound Name2-(ethylsulfonylmethyl)-1-methylindol-4-amine
PubChem CID117173185
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(ethylsulfonylmethyl)-1-methylindol-4-amine
SMILESCCS(=O)(=O)Cc1cc2c(N)cccc2n1C
InChIInChI=1S/C12H16N2O2S/c1-3-17(15,16)8-9-7-10-11(13)5-4-6-12(10)14(9)2/h4-7H,3,8,13H2,1-2H3
InChIKeyPQOHXRVHBGTHPE-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylmethyl)-1-methylindol-4-amine?
The IUPAC name of 2-(ethylsulfonylmethyl)-1-methylindol-4-amine (CID 117173185) is 2-(ethylsulfonylmethyl)-1-methylindol-4-amine.
What is the SMILES notation for 2-(ethylsulfonylmethyl)-1-methylindol-4-amine?
The canonical SMILES for 2-(ethylsulfonylmethyl)-1-methylindol-4-amine is CCS(=O)(=O)Cc1cc2c(N)cccc2n1C.
What is the InChIKey of 2-(ethylsulfonylmethyl)-1-methylindol-4-amine?
The InChIKey is PQOHXRVHBGTHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-17(15,16)8-9-7-10-11(13)5-4-6-12(10)14(9)2/h4-7H,3,8,13H2,1-2H3.
What are the key properties of 2-(ethylsulfonylmethyl)-1-methylindol-4-amine?
2-(ethylsulfonylmethyl)-1-methylindol-4-amine has a molecular weight of 252.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylmethyl)-1-methylindol-4-amine is sourced from PubChem (CID 117173185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).