2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride

C43H39Cl2F3N4O4S3 — CID 160539075

IUPAC2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride
SMILESCl.Cl.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccs3)cc12
InChIInChI=1S/C23H19F3N2O2S.C20H18N2O2S2.2ClH/c24-23(25,26)19-6-4-5-16(13-19)17-9-10-22-21(14-17)18(11-12-27)15-28(22)31(29,30)20-7-2-1-3-8-20;21-11-10-16-14-22(26(23,24)17-5-2-1-3-6-17)19-9-8-15(13-18(16)19)20-7-4-12-25-20;;/h1-10,13-15H,11-12,27H2;1-9,12-14H,10-11,21H2;2*1H
InChIKeyQWNQFGDIUJVSHQ-UHFFFAOYSA-N
MW899.91 g/mol
LogP10.02
Rot. Bonds10

About 2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride

2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride (PubChem CID 160539075) has the molecular formula C43H39Cl2F3N4O4S3 and a molecular weight of 899.91 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride
PubChem CID160539075
Molecular FormulaC43H39Cl2F3N4O4S3
Molecular Weight899.91 g/mol
Exact Mass898.15
IUPAC Name2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride
SMILESCl.Cl.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccs3)cc12
InChIInChI=1S/C23H19F3N2O2S.C20H18N2O2S2.2ClH/c24-23(25,26)19-6-4-5-16(13-19)17-9-10-22-21(14-17)18(11-12-27)15-28(22)31(29,30)20-7-2-1-3-8-20;21-11-10-16-14-22(26(23,24)17-5-2-1-3-6-17)19-9-8-15(13-18(16)19)20-7-4-12-25-20;;/h1-10,13-15H,11-12,27H2;1-9,12-14H,10-11,21H2;2*1H
InChIKeyQWNQFGDIUJVSHQ-UHFFFAOYSA-N
XLogP10.02
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.91
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-Difluoro-N-(5-(5-(1-methyl-1H-indol-5-yl)thiophen-2-yl)pyridin-3-yl)benzenesulfonamide
CID 90041870
Eletriptan hemisulfate
CID 9832589
3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole
CID 19848948
1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
CID 24743595
1-(1-benzothiophen-3-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
CID 24743637
3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole
CID 54361088
2-[1-(Benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride
CID 70053107
N-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide
CID 71151339
1-(1-Benzothiophen-3-ylsulfonyl)-5-fluoro-3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)indole
CID 91379322
3-(benzo[b]thiophen-5-yl)-6-fluoro-1-(phenylsulfonyl)-1H-indole
CID 118382782
1-(Benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole
CID 135379716
4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide
CID 141221084

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride (CID 160539075) is 2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride is Cl.Cl.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccs3)cc12.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride?
The InChIKey is QWNQFGDIUJVSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S.C20H18N2O2S2.2ClH/c24-23(25,26)19-6-4-5-16(13-19)17-9-10-22-21(14-17)18(11-12-27)15-28(22)31(29,30)20-7-2-1-3-8-20;21-11-10-16-14-22(26(23,24)17-5-2-1-3-6-17)19-9-8-15(13-18(16)19)20-7-4-12-25-20;;/h1-10,13-15H,11-12,27H2;1-9,12-14H,10-11,21H2;2*1H.
What are the key properties of 2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride?
2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride has a molecular weight of 899.91 g/mol, XLogP of 10.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-thiophen-2-ylindol-3-yl]ethanamine;2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 160539075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).