(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

C20H20FNO2 — CID 155181143

IUPAC(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)CCC2NCCc1ccc(F)cc1
InChIInChI=1S/C20H20FNO2/c21-17-6-1-14(2-7-17)11-12-22-19-9-5-16-13-15(3-8-18(16)19)4-10-20(23)24/h1-4,6-8,10,13,19,22H,5,9,11-12H2,(H,23,24)/b10-4+
InChIKeyGGXOOESZKMIKRT-ONNFQVAWSA-N
MW325.38 g/mol
LogP3.74
Rot. Bonds6

About (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (PubChem CID 155181143) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
PubChem CID155181143
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)CCC2NCCc1ccc(F)cc1
InChIInChI=1S/C20H20FNO2/c21-17-6-1-14(2-7-17)11-12-22-19-9-5-16-13-15(3-8-18(16)19)4-10-20(23)24/h1-4,6-8,10,13,19,22H,5,9,11-12H2,(H,23,24)/b10-4+
InChIKeyGGXOOESZKMIKRT-ONNFQVAWSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614285
methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837961
3-[1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838574
methanol;(E)-2-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium
CID 155703967
methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838247
(E)-2-[1-[2-(3,5-dichlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium;hydrate
CID 155703898
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
6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid
CID 155181441
(E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614328
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (CID 155181143) is (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(c1)CCC2NCCc1ccc(F)cc1.
What is the InChIKey of (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The InChIKey is GGXOOESZKMIKRT-ONNFQVAWSA-N. The full InChI is InChI=1S/C20H20FNO2/c21-17-6-1-14(2-7-17)11-12-22-19-9-5-16-13-15(3-8-18(16)19)4-10-20(23)24/h1-4,6-8,10,13,19,22H,5,9,11-12H2,(H,23,24)/b10-4+.
What are the key properties of (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid has a molecular weight of 325.38 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is sourced from PubChem (CID 155181143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).