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

C23H27NO4 — CID 76837961

IUPACmethyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2NCCc1cc(OC)cc(OC)c1
InChIInChI=1S/C23H27NO4/c1-26-19-13-17(14-20(15-19)27-2)10-11-24-22-8-6-18-12-16(4-7-21(18)22)5-9-23(25)28-3/h4-5,7,9,12-15,22,24H,6,8,10-11H2,1-3H3
InChIKeyIJXUWKBRQPSBTG-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.71
Rot. Bonds8

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

methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76837961) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID76837961
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namemethyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2NCCc1cc(OC)cc(OC)c1
InChIInChI=1S/C23H27NO4/c1-26-19-13-17(14-20(15-19)27-2)10-11-24-22-8-6-18-12-16(4-7-21(18)22)5-9-23(25)28-3/h4-5,7,9,12-15,22,24H,6,8,10-11H2,1-3H3
InChIKeyIJXUWKBRQPSBTG-UHFFFAOYSA-N
XLogP3.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613989
methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838247
methyl 3-[1-[2-(2-methylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838391
methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838007
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
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
(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614285
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
methyl 3-[5-[2-(1H-indol-3-yl)ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 76838115
ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 76837961) is methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2NCCc1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is IJXUWKBRQPSBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-26-19-13-17(14-20(15-19)27-2)10-11-24-22-8-6-18-12-16(4-7-21(18)22)5-9-23(25)28-3/h4-5,7,9,12-15,22,24H,6,8,10-11H2,1-3H3.
What are the key properties of methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 381.47 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76837961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).