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

C23H26FNO4 — CID 76838029

IUPACmethyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCO)CCOc1cccc(F)c1
InChIInChI=1S/C23H26FNO4/c1-28-23(27)10-6-17-5-8-21-18(15-17)7-9-22(21)25(11-13-26)12-14-29-20-4-2-3-19(24)16-20/h2-6,8,10,15-16,22,26H,7,9,11-14H2,1H3
InChIKeyGHHJWJCMWWPXAK-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.37
Rot. Bonds9

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

methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76838029) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID76838029
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Namemethyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCO)CCOc1cccc(F)c1
InChIInChI=1S/C23H26FNO4/c1-28-23(27)10-6-17-5-8-21-18(15-17)7-9-22(21)25(11-13-26)12-14-29-20-4-2-3-19(24)16-20/h2-6,8,10,15-16,22,26H,7,9,11-14H2,1H3
InChIKeyGHHJWJCMWWPXAK-UHFFFAOYSA-N
XLogP3.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[1-[2-hydroxyethyl-[2-(3-methylphenoxy)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614509
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
methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838896
methyl 3-[1-[2-(2,5-dimethylphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837948
(E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614328
methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838925
3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 173194731
(E)-N-hydroxy-3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614521
N-hydroxy-3-[(1S)-1-[2-hydroxyethyl-[2-(2-methylphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 173194718
(E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(5-methoxy-1H-indol-2-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614122
methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838590

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 76838029) is methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2N(CCO)CCOc1cccc(F)c1.
What is the InChIKey of methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is GHHJWJCMWWPXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-28-23(27)10-6-17-5-8-21-18(15-17)7-9-22(21)25(11-13-26)12-14-29-20-4-2-3-19(24)16-20/h2-6,8,10,15-16,22,26H,7,9,11-14H2,1H3.
What are the key properties of methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 399.46 g/mol, XLogP of 3.37, 9 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-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76838029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).