2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine

C17H18N2O2S — CID 14571158

IUPAC2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1
InChIInChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-14(10-11-18)16-4-2-3-5-17(16)19/h2-9,12H,10-11,18H2,1H3
InChIKeyXKKWGBDMWUAPLE-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.69
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine

2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine (PubChem CID 14571158) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
PubChem CID14571158
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1
InChIInChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-14(10-11-18)16-4-2-3-5-17(16)19/h2-9,12H,10-11,18H2,1H3
InChIKeyXKKWGBDMWUAPLE-UHFFFAOYSA-N
XLogP2.69
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine (CID 14571158) is 2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine is Cc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine?
The InChIKey is XKKWGBDMWUAPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-14(10-11-18)16-4-2-3-5-17(16)19/h2-9,12H,10-11,18H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine?
2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine has a molecular weight of 314.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine is sourced from PubChem (CID 14571158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).