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

C21H22FNO2 — CID 58613719

IUPACmethyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1cccc(F)c1
InChIInChI=1S/C21H22FNO2/c1-25-21(24)10-6-16-5-8-19-17(13-16)7-9-20(19)23-12-11-15-3-2-4-18(22)14-15/h2-6,8,10,13-14,20,23H,7,9,11-12H2,1H3/b10-6+
InChIKeyPWJJTASBDAYRIW-UXBLZVDNSA-N
MW339.41 g/mol
LogP3.83
Rot. Bonds6

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

methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613719) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58613719
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Namemethyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1cccc(F)c1
InChIInChI=1S/C21H22FNO2/c1-25-21(24)10-6-16-5-8-19-17(13-16)7-9-20(19)23-12-11-15-3-2-4-18(22)14-15/h2-6,8,10,13-14,20,23H,7,9,11-12H2,1H3/b10-6+
InChIKeyPWJJTASBDAYRIW-UXBLZVDNSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613719) is methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1cccc(F)c1.
What is the InChIKey of methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is PWJJTASBDAYRIW-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-25-21(24)10-6-16-5-8-19-17(13-16)7-9-20(19)23-12-11-15-3-2-4-18(22)14-15/h2-6,8,10,13-14,20,23H,7,9,11-12H2,1H3/b10-6+.
What are the key properties of methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 339.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).