methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C21H22ClNO2 — CID 76838007

IUPACmethyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2NCCc1ccccc1Cl
InChIInChI=1S/C21H22ClNO2/c1-25-21(24)11-7-15-6-9-18-17(14-15)8-10-20(18)23-13-12-16-4-2-3-5-19(16)22/h2-7,9,11,14,20,23H,8,10,12-13H2,1H3
InChIKeyYJFRHGSHXAHUHJ-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.35
Rot. Bonds6

About methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76838007) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID76838007
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Namemethyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2NCCc1ccccc1Cl
InChIInChI=1S/C21H22ClNO2/c1-25-21(24)11-7-15-6-9-18-17(14-15)8-10-20(18)23-13-12-16-4-2-3-5-19(16)22/h2-7,9,11,14,20,23H,8,10,12-13H2,1H3
InChIKeyYJFRHGSHXAHUHJ-UHFFFAOYSA-N
XLogP4.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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
methyl 3-[5-[2-(1H-indol-3-yl)ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 76838115
methyl (E)-3-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614548
methyl 3-[1-[(5-methylpyrazin-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837917
methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614505
(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181143
(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614285
methyl (E)-3-[1-[2-(2-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614513
methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837942

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 76838007) is methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2NCCc1ccccc1Cl.
What is the InChIKey of methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is YJFRHGSHXAHUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-25-21(24)11-7-15-6-9-18-17(14-15)8-10-20(18)23-13-12-16-4-2-3-5-19(16)22/h2-7,9,11,14,20,23H,8,10,12-13H2,1H3.
What are the key properties of methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 355.87 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76838007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).