4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride

C66H57Cl2F3N6O3 — CID 162052184

IUPAC4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride
SMILESCl.Cl.NCCc1cn(Cc2ccc(C(N)=O)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc12.NCCc1cn(Cc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)c2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C36H30F3N3O.C30H25N3O2.2ClH/c37-36(38,39)30-11-4-6-24(19-30)21-41-35(43)28-10-3-7-25(18-28)22-42-23-29(16-17-40)33-20-27(14-15-34(33)42)32-13-5-9-26-8-1-2-12-31(26)32;31-15-14-22-18-33(17-19-8-10-20(11-9-19)30(32)34)27-13-12-21(16-26(22)27)23-5-3-6-25-24-4-1-2-7-28(24)35-29(23)25;;/h1-15,18-20,23H,16-17,21-22,40H2,(H,41,43);1-13,16,18H,14-15,17,31H2,(H2,32,34);2*1H
InChIKeyYYROHYZPSRLEOU-UHFFFAOYSA-N
MW1110.12 g/mol
LogP14.66
Rot. Bonds14

About 4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride

4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride (PubChem CID 162052184) has the molecular formula C66H57Cl2F3N6O3 and a molecular weight of 1110.12 g/mol. Its IUPAC name is 4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride
PubChem CID162052184
Molecular FormulaC66H57Cl2F3N6O3
Molecular Weight1110.12 g/mol
Exact Mass1108.38
IUPAC Name4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride
SMILESCl.Cl.NCCc1cn(Cc2ccc(C(N)=O)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc12.NCCc1cn(Cc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)c2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C36H30F3N3O.C30H25N3O2.2ClH/c37-36(38,39)30-11-4-6-24(19-30)21-41-35(43)28-10-3-7-25(18-28)22-42-23-29(16-17-40)33-20-27(14-15-34(33)42)32-13-5-9-26-8-1-2-12-31(26)32;31-15-14-22-18-33(17-19-8-10-20(11-9-19)30(32)34)27-13-12-21(16-26(22)27)23-5-3-6-25-24-4-1-2-7-28(24)35-29(23)25;;/h1-15,18-20,23H,16-17,21-22,40H2,(H,41,43);1-13,16,18H,14-15,17,31H2,(H2,32,34);2*1H
InChIKeyYYROHYZPSRLEOU-UHFFFAOYSA-N
XLogP14.66
TPSA147.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.12
LogP ≤ 514.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride with MolForge

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Related Compounds

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CID 58306668
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[4-[2-[[3-[2-[[4-(2-aminoethyl)cyclohexyl]methylcarbamoyl]phenyl]phenyl]methyl-[3-(1H-indol-3-yl)propanoyl]amino]ethyl]phenyl] 2,2,2-trifluoroacetate
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CID 69591313

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride?
The IUPAC name of 4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride (CID 162052184) is 4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride.
What is the SMILES notation for 4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride?
The canonical SMILES for 4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride is Cl.Cl.NCCc1cn(Cc2ccc(C(N)=O)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc12.NCCc1cn(Cc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)c2ccc(-c3cccc4ccccc34)cc12.
What is the InChIKey of 4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride?
The InChIKey is YYROHYZPSRLEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N3O.C30H25N3O2.2ClH/c37-36(38,39)30-11-4-6-24(19-30)21-41-35(43)28-10-3-7-25(18-28)22-42-23-29(16-17-40)33-20-27(14-15-34(33)42)32-13-5-9-26-8-1-2-12-31(26)32;31-15-14-22-18-33(17-19-8-10-20(11-9-19)30(32)34)27-13-12-21(16-26(22)27)23-5-3-6-25-24-4-1-2-7-28(24)35-29(23)25;;/h1-15,18-20,23H,16-17,21-22,40H2,(H,41,43);1-13,16,18H,14-15,17,31H2,(H2,32,34);2*1H.
What are the key properties of 4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride?
4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride has a molecular weight of 1110.12 g/mol, XLogP of 14.66, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzamide;3-[[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;dihydrochloride is sourced from PubChem (CID 162052184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).