2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline

C17H18N2O2S — CID 91662200

IUPAC2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline
SMILESCCS(=O)(=O)c1ccccc1NCc1cc2ccccc2[nH]1
InChIInChI=1S/C17H18N2O2S/c1-2-22(20,21)17-10-6-5-9-16(17)18-12-14-11-13-7-3-4-8-15(13)19-14/h3-11,18-19H,2,12H2,1H3
InChIKeyROMUNCUQYWEDBE-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.57
Rot. Bonds5

About 2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline

2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline (PubChem CID 91662200) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline
PubChem CID91662200
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline
SMILESCCS(=O)(=O)c1ccccc1NCc1cc2ccccc2[nH]1
InChIInChI=1S/C17H18N2O2S/c1-2-22(20,21)17-10-6-5-9-16(17)18-12-14-11-13-7-3-4-8-15(13)19-14/h3-11,18-19H,2,12H2,1H3
InChIKeyROMUNCUQYWEDBE-UHFFFAOYSA-N
XLogP3.57
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline?
The IUPAC name of 2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline (CID 91662200) is 2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline.
What is the SMILES notation for 2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline?
The canonical SMILES for 2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline is CCS(=O)(=O)c1ccccc1NCc1cc2ccccc2[nH]1.
What is the InChIKey of 2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline?
The InChIKey is ROMUNCUQYWEDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-22(20,21)17-10-6-5-9-16(17)18-12-14-11-13-7-3-4-8-15(13)19-14/h3-11,18-19H,2,12H2,1H3.
What are the key properties of 2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline?
2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline has a molecular weight of 314.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(1H-indol-2-ylmethyl)aniline is sourced from PubChem (CID 91662200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).