3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride

C50H46Cl2N4O3S — CID 157160551

IUPAC3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride
SMILESCCn1cc(CCN)c2cc(-c3cccc4c3oc3ccccc34)ccc21.Cl.Cl.NCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(-c3cc4ccccc4s3)cc12
InChIInChI=1S/C26H22N2O2S.C24H22N2O.2ClH/c27-11-10-21-16-28(15-17-4-3-6-20(12-17)26(29)30)23-9-8-19(13-22(21)23)25-14-18-5-1-2-7-24(18)31-25;1-2-26-15-17(12-13-25)21-14-16(10-11-22(21)26)18-7-5-8-20-19-6-3-4-9-23(19)27-24(18)20;;/h1-9,12-14,16H,10-11,15,27H2,(H,29,30);3-11,14-15H,2,12-13,25H2,1H3;2*1H
InChIKeyAMHZAVSDXYVLGX-UHFFFAOYSA-N
MW853.92 g/mol
LogP12.34
Rot. Bonds10

About 3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride

3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride (PubChem CID 157160551) has the molecular formula C50H46Cl2N4O3S and a molecular weight of 853.92 g/mol. Its IUPAC name is 3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride
PubChem CID157160551
Molecular FormulaC50H46Cl2N4O3S
Molecular Weight853.92 g/mol
Exact Mass852.27
IUPAC Name3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride
SMILESCCn1cc(CCN)c2cc(-c3cccc4c3oc3ccccc34)ccc21.Cl.Cl.NCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(-c3cc4ccccc4s3)cc12
InChIInChI=1S/C26H22N2O2S.C24H22N2O.2ClH/c27-11-10-21-16-28(15-17-4-3-6-20(12-17)26(29)30)23-9-8-19(13-22(21)23)25-14-18-5-1-2-7-24(18)31-25;1-2-26-15-17(12-13-25)21-14-16(10-11-22(21)26)18-7-5-8-20-19-6-3-4-9-23(19)27-24(18)20;;/h1-9,12-14,16H,10-11,15,27H2,(H,29,30);3-11,14-15H,2,12-13,25H2,1H3;2*1H
InChIKeyAMHZAVSDXYVLGX-UHFFFAOYSA-N
XLogP12.34
TPSA112.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.92
LogP ≤ 512.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(2-Aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]pentanoic acid;3-[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]propanamide;2,2,2-trifluoroacetic acid;hydrochloride
CID 158814542
2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
7-[3-(2-aminoethyl)-1H-indol-5-yl]-3-hydroxynaphthalene-2-carboxylic acid;6-[3-(2-aminoethyl)-1H-indol-5-yl]naphthalen-2-ol;[4-[3-(2-aminoethyl)-1H-indol-5-yl]phenyl]-phenylmethanone;2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]ethanamine;2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-[5-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;pentahydrochloride
CID 173262221
3-Dibenzofuran-2-yl-6-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)-9-phenylcarbazole
CID 53491596
N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-yl-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline
CID 57610423
9-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 57958268
9-Dibenzothiophen-2-yl-3-(8-pyridin-2-yldibenzofuran-2-yl)-6-(2-pyridin-2-ylphenyl)carbazole
CID 57958319
3-Dibenzofuran-2-yl-9-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]carbazole
CID 57997670
3-Dibenzofuran-2-yl-9-[8-(3-dibenzofuran-2-ylcarbazol-9-yl)dibenzothiophen-2-yl]carbazole
CID 57997703
9-Phenyl-3-[8-[3-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]carbazole
CID 58038567
3-[2-(2-Carbazol-9-yldibenzothiophen-4-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 58059046
8-[3-[6-[6-[6-[3-(4,8,12-Triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58059133

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride?
The IUPAC name of 3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride (CID 157160551) is 3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride.
What is the SMILES notation for 3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride?
The canonical SMILES for 3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride is CCn1cc(CCN)c2cc(-c3cccc4c3oc3ccccc34)ccc21.Cl.Cl.NCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(-c3cc4ccccc4s3)cc12.
What is the InChIKey of 3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride?
The InChIKey is AMHZAVSDXYVLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2S.C24H22N2O.2ClH/c27-11-10-21-16-28(15-17-4-3-6-20(12-17)26(29)30)23-9-8-19(13-22(21)23)25-14-18-5-1-2-7-24(18)31-25;1-2-26-15-17(12-13-25)21-14-16(10-11-22(21)26)18-7-5-8-20-19-6-3-4-9-23(19)27-24(18)20;;/h1-9,12-14,16H,10-11,15,27H2,(H,29,30);3-11,14-15H,2,12-13,25H2,1H3;2*1H.
What are the key properties of 3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride?
3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride has a molecular weight of 853.92 g/mol, XLogP of 12.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-aminoethyl)-5-(1-benzothiophen-2-yl)indol-1-yl]methyl]benzoic acid;2-(5-dibenzofuran-4-yl-1-ethylindol-3-yl)ethanamine;dihydrochloride is sourced from PubChem (CID 157160551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).