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

C22H25NO3 — CID 76838247

IUPACmethyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2NCCc1ccccc1OC
InChIInChI=1S/C22H25NO3/c1-25-21-6-4-3-5-17(21)13-14-23-20-11-9-18-15-16(7-10-19(18)20)8-12-22(24)26-2/h3-8,10,12,15,20,23H,9,11,13-14H2,1-2H3
InChIKeyDLAOESIVDMWZTO-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.70
Rot. Bonds7

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

methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76838247) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID76838247
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namemethyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2NCCc1ccccc1OC
InChIInChI=1S/C22H25NO3/c1-25-21-6-4-3-5-17(21)13-14-23-20-11-9-18-15-16(7-10-19(18)20)8-12-22(24)26-2/h3-8,10,12,15,20,23H,9,11,13-14H2,1-2H3
InChIKeyDLAOESIVDMWZTO-UHFFFAOYSA-N
XLogP3.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838007
methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837961
methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613989
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
(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181143
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-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614285
4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 103721632
methanol;(E)-2-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium
CID 155703967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 76838247) is methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2NCCc1ccccc1OC.
What is the InChIKey of methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is DLAOESIVDMWZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-25-21-6-4-3-5-17(21)13-14-23-20-11-9-18-15-16(7-10-19(18)20)8-12-22(24)26-2/h3-8,10,12,15,20,23H,9,11,13-14H2,1-2H3.
What are the key properties of methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 351.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76838247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).