(E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C22H25FN2O3 — CID 58614259

IUPAC(E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCO)CCc1cccc(F)c1)NO
InChIInChI=1S/C22H25FN2O3/c23-19-3-1-2-16(15-19)10-11-25(12-13-26)21-8-6-18-14-17(4-7-20(18)21)5-9-22(27)24-28/h1-5,7,9,14-15,21,26,28H,6,8,10-13H2,(H,24,27)/b9-5+
InChIKeyBAOSIOQDAYVENP-WEVVVXLNSA-N
MW384.45 g/mol
LogP2.87
Rot. Bonds8

About (E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58614259) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is (E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID58614259
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name(E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCO)CCc1cccc(F)c1)NO
InChIInChI=1S/C22H25FN2O3/c23-19-3-1-2-16(15-19)10-11-25(12-13-26)21-8-6-18-14-17(4-7-20(18)21)5-9-22(27)24-28/h1-5,7,9,14-15,21,26,28H,6,8,10-13H2,(H,24,27)/b9-5+
InChIKeyBAOSIOQDAYVENP-WEVVVXLNSA-N
XLogP2.87
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58614259) is (E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCO)CCc1cccc(F)c1)NO.
What is the InChIKey of (E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is BAOSIOQDAYVENP-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H25FN2O3/c23-19-3-1-2-16(15-19)10-11-25(12-13-26)21-8-6-18-14-17(4-7-20(18)21)5-9-22(27)24-28/h1-5,7,9,14-15,21,26,28H,6,8,10-13H2,(H,24,27)/b9-5+.
What are the key properties of (E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 384.45 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58614259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).