1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate

C21H20N2O3 — CID 70568486

IUPAC1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate
SMILESCC(=CC(=O)c1ccccc1)N[C@@H](C)C(=O)Oc1c[nH]c2ccccc12
InChIInChI=1S/C21H20N2O3/c1-14(12-19(24)16-8-4-3-5-9-16)23-15(2)21(25)26-20-13-22-18-11-7-6-10-17(18)20/h3-13,15,22-23H,1-2H3/t15-/m0/s1
InChIKeyRRHUEXGQMMXICR-HNNXBMFYSA-N
MW348.40 g/mol
LogP3.84
Rot. Bonds6

About 1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate

1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate (PubChem CID 70568486) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate.

Molecular Properties

Compound Name1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate
PubChem CID70568486
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate
SMILESCC(=CC(=O)c1ccccc1)N[C@@H](C)C(=O)Oc1c[nH]c2ccccc12
InChIInChI=1S/C21H20N2O3/c1-14(12-19(24)16-8-4-3-5-9-16)23-15(2)21(25)26-20-13-22-18-11-7-6-10-17(18)20/h3-13,15,22-23H,1-2H3/t15-/m0/s1
InChIKeyRRHUEXGQMMXICR-HNNXBMFYSA-N
XLogP3.84
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 4227873
2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid
CID 22816728
1H-indol-3-yl (2S)-2-[[4-(2-hydroxyethyl)phenyl]sulfonylamino]propanoate
CID 22816717
methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
CID 55939860
(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
1H-indol-3-yl 4-aminopentanoate
CID 57023329
(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one
CID 101407853
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate
CID 71887732
1H-indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 118705392
1H-indol-3-yl 1H-indole-3-carboxylate
CID 90824534
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide
CID 110615155

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate?
The IUPAC name of 1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate (CID 70568486) is 1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate.
What is the SMILES notation for 1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate?
The canonical SMILES for 1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate is CC(=CC(=O)c1ccccc1)N[C@@H](C)C(=O)Oc1c[nH]c2ccccc12.
What is the InChIKey of 1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate?
The InChIKey is RRHUEXGQMMXICR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14(12-19(24)16-8-4-3-5-9-16)23-15(2)21(25)26-20-13-22-18-11-7-6-10-17(18)20/h3-13,15,22-23H,1-2H3/t15-/m0/s1.
What are the key properties of 1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate?
1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate has a molecular weight of 348.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate is sourced from PubChem (CID 70568486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).