4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide

C28H26N4O5 — CID 155547991

IUPAC4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIInChI=1S/C28H26N4O5/c1-37-22-13-11-21(12-14-22)30-28(35)25(16-20-17-29-24-5-3-2-4-23(20)24)31-27(34)19-9-6-18(7-10-19)8-15-26(33)32-36/h2-15,17,25,29,36H,16H2,1H3,(H,30,35)(H,31,34)(H,32,33)/b15-8+
InChIKeyVQYSYIFCBDEVND-OVCLIPMQSA-N
MW498.54 g/mol
LogP3.67
Rot. Bonds9

About 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide

4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide (PubChem CID 155547991) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide
PubChem CID155547991
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIInChI=1S/C28H26N4O5/c1-37-22-13-11-21(12-14-22)30-28(35)25(16-20-17-29-24-5-3-2-4-23(20)24)31-27(34)19-9-6-18(7-10-19)8-15-26(33)32-36/h2-15,17,25,29,36H,16H2,1H3,(H,30,35)(H,31,34)(H,32,33)/b15-8+
InChIKeyVQYSYIFCBDEVND-OVCLIPMQSA-N
XLogP3.67
TPSA132.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide
CID 155569054
N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
CID 59055370
methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate
CID 24639140
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51142965
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 78512327
2-acetamido-N-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 51161582
N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
CID 20579503
N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 2024526
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide (CID 155547991) is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide is COc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1.
What is the InChIKey of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide?
The InChIKey is VQYSYIFCBDEVND-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-37-22-13-11-21(12-14-22)30-28(35)25(16-20-17-29-24-5-3-2-4-23(20)24)31-27(34)19-9-6-18(7-10-19)8-15-26(33)32-36/h2-15,17,25,29,36H,16H2,1H3,(H,30,35)(H,31,34)(H,32,33)/b15-8+.
What are the key properties of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide?
4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide has a molecular weight of 498.54 g/mol, XLogP of 3.67, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 155547991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).