(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one

C23H25NO2 — CID 147158854

IUPAC(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one
SMILESCC1=C(CCNCc2ccc(/C=C/C(=O)CO)cc2)c2ccccc2C1
InChIInChI=1S/C23H25NO2/c1-17-14-20-4-2-3-5-23(20)22(17)12-13-24-15-19-8-6-18(7-9-19)10-11-21(26)16-25/h2-11,24-25H,12-16H2,1H3/b11-10+
InChIKeyBVKSLTVDEDCMGX-ZHACJKMWSA-N
MW347.46 g/mol
LogP3.77
Rot. Bonds8

About (E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one

(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one (PubChem CID 147158854) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one
PubChem CID147158854
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one
SMILESCC1=C(CCNCc2ccc(/C=C/C(=O)CO)cc2)c2ccccc2C1
InChIInChI=1S/C23H25NO2/c1-17-14-20-4-2-3-5-23(20)22(17)12-13-24-15-19-8-6-18(7-9-19)10-11-21(26)16-25/h2-11,24-25H,12-16H2,1H3/b11-10+
InChIKeyBVKSLTVDEDCMGX-ZHACJKMWSA-N
XLogP3.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one
CID 162103398
(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
CID 157379960
(E)-N-hydroxy-3-[4-[1-[2-(2-methyl-3H-inden-1-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 58367591
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one
CID 157362572
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide
CID 162200362
(E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one
CID 159658930
(E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
CID 158007970
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
(E)-3-[4-[[2-(9H-carbazol-1-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150430
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
(E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one
CID 161162416
(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid
CID 149301343

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one (CID 147158854) is (E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one is CC1=C(CCNCc2ccc(/C=C/C(=O)CO)cc2)c2ccccc2C1.
What is the InChIKey of (E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one?
The InChIKey is BVKSLTVDEDCMGX-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H25NO2/c1-17-14-20-4-2-3-5-23(20)22(17)12-13-24-15-19-8-6-18(7-9-19)10-11-21(26)16-25/h2-11,24-25H,12-16H2,1H3/b11-10+.
What are the key properties of (E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one?
(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one has a molecular weight of 347.46 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 147158854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).