methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C23H26FNO3 — CID 58613618

IUPACmethyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO)CCc1ccc(F)cc1
InChIInChI=1S/C23H26FNO3/c1-28-23(27)11-5-18-4-9-21-19(16-18)6-10-22(21)25(14-15-26)13-12-17-2-7-20(24)8-3-17/h2-5,7-9,11,16,22,26H,6,10,12-15H2,1H3/b11-5+
InChIKeyIFZKIULFBTWTBL-VZUCSPMQSA-N
MW383.46 g/mol
LogP3.54
Rot. Bonds8

About methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613618) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58613618
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Namemethyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO)CCc1ccc(F)cc1
InChIInChI=1S/C23H26FNO3/c1-28-23(27)11-5-18-4-9-21-19(16-18)6-10-22(21)25(14-15-26)13-12-17-2-7-20(24)8-3-17/h2-5,7-9,11,16,22,26H,6,10,12-15H2,1H3/b11-5+
InChIKeyIFZKIULFBTWTBL-VZUCSPMQSA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613618) is methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO)CCc1ccc(F)cc1.
What is the InChIKey of methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is IFZKIULFBTWTBL-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-28-23(27)11-5-18-4-9-21-19(16-18)6-10-22(21)25(14-15-26)13-12-17-2-7-20(24)8-3-17/h2-5,7-9,11,16,22,26H,6,10,12-15H2,1H3/b11-5+.
What are the key properties of methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 383.46 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).