(2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide

C16H16N6O3 — CID 6722936

IUPAC(2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide
SMILESO=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)Nn1cnnc1
InChIInChI=1S/C16H16N6O3/c23-8-14(16(25)21-22-9-18-19-10-22)20-15(24)6-5-11-7-17-13-4-2-1-3-12(11)13/h1-7,9-10,14,17,23H,8H2,(H,20,24)(H,21,25)/t14-/m0/s1
InChIKeyQXEFRHWUOKOLPQ-AWEZNQCLSA-N
MW340.34 g/mol
LogP0.02
Rot. Bonds6

About (2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide

(2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide (PubChem CID 6722936) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide
PubChem CID6722936
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name(2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide
SMILESO=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)Nn1cnnc1
InChIInChI=1S/C16H16N6O3/c23-8-14(16(25)21-22-9-18-19-10-22)20-15(24)6-5-11-7-17-13-4-2-1-3-12(11)13/h1-7,9-10,14,17,23H,8H2,(H,20,24)(H,21,25)/t14-/m0/s1
InChIKeyQXEFRHWUOKOLPQ-AWEZNQCLSA-N
XLogP0.02
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-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

(2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
CID 6722942
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
CID 6722946
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide
CID 6722930
N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 73338848
N-[3-hydroxy-1-oxo-1-(1,2,4-triazol-4-ylamino)propan-2-yl]quinoline-2-carboxamide
CID 3420478
N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 73338847
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175455463
methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 86655445
N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide
CID 3860366
(E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide
CID 67290430

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide?
The IUPAC name of (2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide (CID 6722936) is (2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for (2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for (2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide is O=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)Nn1cnnc1.
What is the InChIKey of (2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide?
The InChIKey is QXEFRHWUOKOLPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N6O3/c23-8-14(16(25)21-22-9-18-19-10-22)20-15(24)6-5-11-7-17-13-4-2-1-3-12(11)13/h1-7,9-10,14,17,23H,8H2,(H,20,24)(H,21,25)/t14-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide?
(2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide has a molecular weight of 340.34 g/mol, XLogP of 0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 6722936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).