(E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate

C19H21Cl2NO2Y — CID 155703898

IUPAC(E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate
SMILESO.O/C=C/c1ccc2c(c1)CCC2NCCc1cc(Cl)cc(Cl)c1.[Y]
InChIInChI=1S/C19H19Cl2NO.H2O.Y/c20-16-10-14(11-17(21)12-16)5-7-22-19-4-2-15-9-13(6-8-23)1-3-18(15)19;;/h1,3,6,8-12,19,22-23H,2,4-5,7H2;1H2;/b8-6+;;
InChIKeyAJKNIIDMXGXSJE-OVGXCEQFSA-N
MW455.19 g/mol
LogP4.51
Rot. Bonds5

About (E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate

(E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate (PubChem CID 155703898) has the molecular formula C19H21Cl2NO2Y and a molecular weight of 455.19 g/mol. Its IUPAC name is (E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate.

Molecular Properties

Compound Name(E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate
PubChem CID155703898
Molecular FormulaC19H21Cl2NO2Y
Molecular Weight455.19 g/mol
Exact Mass454.00
IUPAC Name(E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate
SMILESO.O/C=C/c1ccc2c(c1)CCC2NCCc1cc(Cl)cc(Cl)c1.[Y]
InChIInChI=1S/C19H19Cl2NO.H2O.Y/c20-16-10-14(11-17(21)12-16)5-7-22-19-4-2-15-9-13(6-8-23)1-3-18(15)19;;/h1,3,6,8-12,19,22-23H,2,4-5,7H2;1H2;/b8-6+;;
InChIKeyAJKNIIDMXGXSJE-OVGXCEQFSA-N
XLogP4.51
TPSA63.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.19
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methanol;(E)-2-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium
CID 155703967
(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181143
methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613989
methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837961
1-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1H-indene-1,5-diamine
CID 79725130
(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614285
methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838007
1-[2-(3-methylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-ol
CID 107682315
N'-(5-chloro-2,3-dihydro-1H-inden-1-yl)ethane-1,2-diamine;hydrochloride
CID 139930761
methyl 3-[1-[2-(2-methylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838391
methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838247
4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium
CID 155703832

Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate?
The IUPAC name of (E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate (CID 155703898) is (E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate.
What is the SMILES notation for (E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate?
The canonical SMILES for (E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate is O.O/C=C/c1ccc2c(c1)CCC2NCCc1cc(Cl)cc(Cl)c1.[Y].
What is the InChIKey of (E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate?
The InChIKey is AJKNIIDMXGXSJE-OVGXCEQFSA-N. The full InChI is InChI=1S/C19H19Cl2NO.H2O.Y/c20-16-10-14(11-17(21)12-16)5-7-22-19-4-2-15-9-13(6-8-23)1-3-18(15)19;;/h1,3,6,8-12,19,22-23H,2,4-5,7H2;1H2;/b8-6+;;.
What are the key properties of (E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate?
(E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate has a molecular weight of 455.19 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate is sourced from PubChem (CID 155703898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).