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

C52H51ClF3N5O6 — CID 158814542

IUPAC5-[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
SMILESCl.NCCc1cn(CCC(N)=O)c2ccc(-c3ccc4ccccc4c3)cc12.NCCc1cn(CCCCC(=O)O)c2ccc(-c3cccc4c3oc3ccccc34)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N2O3.C23H23N3O.C2HF3O2.ClH/c28-14-13-19-17-29(15-4-3-10-26(30)31)24-12-11-18(16-23(19)24)20-7-5-8-22-21-6-1-2-9-25(21)32-27(20)22;24-11-9-20-15-26(12-10-23(25)27)22-8-7-19(14-21(20)22)18-6-5-16-3-1-2-4-17(16)13-18;3-2(4,5)1(6)7;/h1-2,5-9,11-12,16-17H,3-4,10,13-15,28H2,(H,30,31);1-8,13-15H,9-12,24H2,(H2,25,27);(H,6,7);1H
InChIKeyIVCIWFCKEGDMSO-UHFFFAOYSA-N
MW934.46 g/mol
LogP10.86
Rot. Bonds14

About 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

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 (PubChem CID 158814542) has the molecular formula C52H51ClF3N5O6 and a molecular weight of 934.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID158814542
Molecular FormulaC52H51ClF3N5O6
Molecular Weight934.46 g/mol
Exact Mass933.35
IUPAC Name5-[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
SMILESCl.NCCc1cn(CCC(N)=O)c2ccc(-c3ccc4ccccc4c3)cc12.NCCc1cn(CCCCC(=O)O)c2ccc(-c3cccc4c3oc3ccccc34)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N2O3.C23H23N3O.C2HF3O2.ClH/c28-14-13-19-17-29(15-4-3-10-26(30)31)24-12-11-18(16-23(19)24)20-7-5-8-22-21-6-1-2-9-25(21)32-27(20)22;24-11-9-20-15-26(12-10-23(25)27)22-8-7-19(14-21(20)22)18-6-5-16-3-1-2-4-17(16)13-18;3-2(4,5)1(6)7;/h1-2,5-9,11-12,16-17H,3-4,10,13-15,28H2,(H,30,31);1-8,13-15H,9-12,24H2,(H2,25,27);(H,6,7);1H
InChIKeyIVCIWFCKEGDMSO-UHFFFAOYSA-N
XLogP10.86
TPSA192.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.46
LogP ≤ 510.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[5-[3-[3-(2-Aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 71720442
3-[[6-[1-[[4-(Phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
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3-[[6-[1-[[4-(2-Fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
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3-[[6-[1-[[3-(Trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 155531583
3-[[3-(2-Aminoethyl)-5-(2-naphthyloxymethyl)indol-1-yl]methyl]benzoic acid
CID 3010839
4-[[[1-(1-Benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 44516923
Methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306668
Methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306762
4-[[[1-[(3-Methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58307036
2-[1-Benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
CID 87586281
2-[1-Butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid
CID 87600334
[(Z)-[[11-[6-[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 89627680

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.NCCc1cn(CCC(N)=O)c2ccc(-c3ccc4ccccc4c3)cc12.NCCc1cn(CCCCC(=O)O)c2ccc(-c3cccc4c3oc3ccccc34)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IVCIWFCKEGDMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3.C23H23N3O.C2HF3O2.ClH/c28-14-13-19-17-29(15-4-3-10-26(30)31)24-12-11-18(16-23(19)24)20-7-5-8-22-21-6-1-2-9-25(21)32-27(20)22;24-11-9-20-15-26(12-10-23(25)27)22-8-7-19(14-21(20)22)18-6-5-16-3-1-2-4-17(16)13-18;3-2(4,5)1(6)7;/h1-2,5-9,11-12,16-17H,3-4,10,13-15,28H2,(H,30,31);1-8,13-15H,9-12,24H2,(H2,25,27);(H,6,7);1H.
What are the key properties of 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?
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 has a molecular weight of 934.46 g/mol, XLogP of 10.86, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158814542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).