2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride

C20H19ClN2OS2 — CID 70076732

IUPAC2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride
SMILESCl.NCCc1cn(S(=O)c2ccccc2)c2ccc(-c3cccs3)cc12
InChIInChI=1S/C20H18N2OS2.ClH/c21-11-10-16-14-22(25(23)17-5-2-1-3-6-17)19-9-8-15(13-18(16)19)20-7-4-12-24-20;/h1-9,12-14H,10-11,21H2;1H
InChIKeyDKMMYHNKJLNMQP-UHFFFAOYSA-N
MW402.97 g/mol
LogP4.86
Rot. Bonds5

About 2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride

2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride (PubChem CID 70076732) has the molecular formula C20H19ClN2OS2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride
PubChem CID70076732
Molecular FormulaC20H19ClN2OS2
Molecular Weight402.97 g/mol
Exact Mass402.06
IUPAC Name2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride
SMILESCl.NCCc1cn(S(=O)c2ccccc2)c2ccc(-c3cccs3)cc12
InChIInChI=1S/C20H18N2OS2.ClH/c21-11-10-16-14-22(25(23)17-5-2-1-3-6-17)19-9-8-15(13-18(16)19)20-7-4-12-24-20;/h1-9,12-14H,10-11,21H2;1H
InChIKeyDKMMYHNKJLNMQP-UHFFFAOYSA-N
XLogP4.86
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride (CID 70076732) is 2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride is Cl.NCCc1cn(S(=O)c2ccccc2)c2ccc(-c3cccs3)cc12.
What is the InChIKey of 2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride?
The InChIKey is DKMMYHNKJLNMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS2.ClH/c21-11-10-16-14-22(25(23)17-5-2-1-3-6-17)19-9-8-15(13-18(16)19)20-7-4-12-24-20;/h1-9,12-14H,10-11,21H2;1H.
What are the key properties of 2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride?
2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 70076732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).