N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide

C28H26N2O3 — CID 160936298

IUPACN-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)C(=O)c2cccnc2)cc1)CO
InChIInChI=1S/C28H26N2O3/c31-20-26(32)14-11-21-7-9-22(10-8-21)19-30(28(33)25-5-3-16-29-18-25)17-15-24-13-12-23-4-1-2-6-27(23)24/h1-11,13-14,16,18,31H,12,15,17,19-20H2/b14-11+
InChIKeySTXOJKRKLBPWMB-SDNWHVSQSA-N
MW438.53 g/mol
LogP4.33
Rot. Bonds9

About N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide

N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide (PubChem CID 160936298) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide
PubChem CID160936298
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC NameN-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)C(=O)c2cccnc2)cc1)CO
InChIInChI=1S/C28H26N2O3/c31-20-26(32)14-11-21-7-9-22(10-8-21)19-30(28(33)25-5-3-16-29-18-25)17-15-24-13-12-23-4-1-2-6-27(23)24/h1-11,13-14,16,18,31H,12,15,17,19-20H2/b14-11+
InChIKeySTXOJKRKLBPWMB-SDNWHVSQSA-N
XLogP4.33
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
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N-benzylpyridine-3-carbohydrazide;hydrochloride
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N-(2-hydroxyethyl)-N-propylpyridine-3-carboxamide
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acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide (CID 160936298) is N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide is O=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)C(=O)c2cccnc2)cc1)CO.
What is the InChIKey of N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is STXOJKRKLBPWMB-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H26N2O3/c31-20-26(32)14-11-21-7-9-22(10-8-21)19-30(28(33)25-5-3-16-29-18-25)17-15-24-13-12-23-4-1-2-6-27(23)24/h1-11,13-14,16,18,31H,12,15,17,19-20H2/b14-11+.
What are the key properties of N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide?
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 160936298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).