5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride

C18H21Cl2NO2S — CID 123705748

IUPAC5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride
SMILESCCN1CCc2cc(CS(=O)(=O)c3cccc(Cl)c3C)ccc21.Cl
InChIInChI=1S/C18H20ClNO2S.ClH/c1-3-20-10-9-15-11-14(7-8-17(15)20)12-23(21,22)18-6-4-5-16(19)13(18)2;/h4-8,11H,3,9-10,12H2,1-2H3;1H
InChIKeyJTIFVZYRWFBQKG-UHFFFAOYSA-N
MW386.34 g/mol
LogP4.43
Rot. Bonds4

About 5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride

5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride (PubChem CID 123705748) has the molecular formula C18H21Cl2NO2S and a molecular weight of 386.34 g/mol. Its IUPAC name is 5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride.

Molecular Properties

Compound Name5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride
PubChem CID123705748
Molecular FormulaC18H21Cl2NO2S
Molecular Weight386.34 g/mol
Exact Mass385.07
IUPAC Name5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride
SMILESCCN1CCc2cc(CS(=O)(=O)c3cccc(Cl)c3C)ccc21.Cl
InChIInChI=1S/C18H20ClNO2S.ClH/c1-3-20-10-9-15-11-14(7-8-17(15)20)12-23(21,22)18-6-4-5-16(19)13(18)2;/h4-8,11H,3,9-10,12H2,1-2H3;1H
InChIKeyJTIFVZYRWFBQKG-UHFFFAOYSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride?
The IUPAC name of 5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride (CID 123705748) is 5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride.
What is the SMILES notation for 5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride?
The canonical SMILES for 5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride is CCN1CCc2cc(CS(=O)(=O)c3cccc(Cl)c3C)ccc21.Cl.
What is the InChIKey of 5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride?
The InChIKey is JTIFVZYRWFBQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S.ClH/c1-3-20-10-9-15-11-14(7-8-17(15)20)12-23(21,22)18-6-4-5-16(19)13(18)2;/h4-8,11H,3,9-10,12H2,1-2H3;1H.
What are the key properties of 5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride?
5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride has a molecular weight of 386.34 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-methylphenyl)sulfonylmethyl]-1-ethyl-2,3-dihydroindole;hydrochloride is sourced from PubChem (CID 123705748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).