(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide

C20H20N4O3 — CID 59055370

IUPAC(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C20H20N4O3/c21-17(11-14-12-22-18-4-2-1-3-16(14)18)20(26)23-15-8-5-13(6-9-15)7-10-19(25)24-27/h1-10,12,17,22,27H,11,21H2,(H,23,26)(H,24,25)/b10-7+/t17-/m0/s1
InChIKeyDGAGPBOYPGXFNP-JEJOPICUSA-N
MW364.41 g/mol
LogP2.19
Rot. Bonds6

About (2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide

(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 59055370) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
PubChem CID59055370
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C20H20N4O3/c21-17(11-14-12-22-18-4-2-1-3-16(14)18)20(26)23-15-8-5-13(6-9-15)7-10-19(25)24-27/h1-10,12,17,22,27H,11,21H2,(H,23,26)(H,24,25)/b10-7+/t17-/m0/s1
InChIKeyDGAGPBOYPGXFNP-JEJOPICUSA-N
XLogP2.19
TPSA120.24 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.19
H-Bond Donors ≤ 55
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'}

Analyze (2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
CID 22691575
N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
CID 20579503
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
4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide
CID 155547991
(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide
CID 131941131
2-amino-3-(1H-indol-3-yl)-N-pyridin-3-ylpropanamide
CID 76892447
bis((2R)-2-amino-N-hydroxy-3-(1H-indol-3-yl)propanamide);cobalt(2+);diperchlorate;hydrate
CID 11549401
2-amino-N-carbamoyl-3-(1H-indol-3-yl)propanamide
CID 114350832
(2S)-2-amino-N-(2,6-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
CID 22691619
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 20579430
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methoxyphenyl)propanamide
CID 22691562
3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid
CID 70228948

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide (CID 59055370) is (2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is DGAGPBOYPGXFNP-JEJOPICUSA-N. The full InChI is InChI=1S/C20H20N4O3/c21-17(11-14-12-22-18-4-2-1-3-16(14)18)20(26)23-15-8-5-13(6-9-15)7-10-19(25)24-27/h1-10,12,17,22,27H,11,21H2,(H,23,26)(H,24,25)/b10-7+/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 364.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 59055370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).