2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate

C29H34N2O4 — CID 152921939

IUPAC2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate
SMILESO=C(/C=C/c1ccc(CN(CCOC(=O)N2CCCC2)CCC2=CCc3ccccc32)cc1)CO
InChIInChI=1S/C29H34N2O4/c32-22-27(33)14-11-23-7-9-24(10-8-23)21-30(19-20-35-29(34)31-16-3-4-17-31)18-15-26-13-12-25-5-1-2-6-28(25)26/h1-2,5-11,13-14,32H,3-4,12,15-22H2/b14-11+
InChIKeyUJGMIURSYDXPQV-SDNWHVSQSA-N
MW474.60 g/mol
LogP4.33
Rot. Bonds11

About 2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate

2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate (PubChem CID 152921939) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate
PubChem CID152921939
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate
SMILESO=C(/C=C/c1ccc(CN(CCOC(=O)N2CCCC2)CCC2=CCc3ccccc32)cc1)CO
InChIInChI=1S/C29H34N2O4/c32-22-27(33)14-11-23-7-9-24(10-8-23)21-30(19-20-35-29(34)31-16-3-4-17-31)18-15-26-13-12-25-5-1-2-6-28(25)26/h1-2,5-11,13-14,32H,3-4,12,15-22H2/b14-11+
InChIKeyUJGMIURSYDXPQV-SDNWHVSQSA-N
XLogP4.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.33
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

(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one
CID 158711999
(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
CID 157378008
(E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
CID 158007970
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide
CID 162200362
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide
CID 160782714
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide
CID 160936298
(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
CID 157379960
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one
CID 157362572
2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67179870
(E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one
CID 162103398
3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate
CID 150345102
(E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide
CID 88576453

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate?
The IUPAC name of 2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate (CID 152921939) is 2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate?
The canonical SMILES for 2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate is O=C(/C=C/c1ccc(CN(CCOC(=O)N2CCCC2)CCC2=CCc3ccccc32)cc1)CO.
What is the InChIKey of 2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate?
The InChIKey is UJGMIURSYDXPQV-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H34N2O4/c32-22-27(33)14-11-23-7-9-24(10-8-23)21-30(19-20-35-29(34)31-16-3-4-17-31)18-15-26-13-12-25-5-1-2-6-28(25)26/h1-2,5-11,13-14,32H,3-4,12,15-22H2/b14-11+.
What are the key properties of 2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate?
2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 152921939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).