ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate

C15H15BrN2O4 — CID 14541491

IUPACethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H15BrN2O4/c1-3-22-15(21)8(2)18-14(20)13(19)11-7-17-12-5-4-9(16)6-10(11)12/h4-8,17H,3H2,1-2H3,(H,18,20)/t8-/m0/s1
InChIKeyXVGAJGMPZMGVLG-QMMMGPOBSA-N
MW367.20 g/mol
LogP2.18
Rot. Bonds5

About ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate

ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate (PubChem CID 14541491) has the molecular formula C15H15BrN2O4 and a molecular weight of 367.20 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate
PubChem CID14541491
Molecular FormulaC15H15BrN2O4
Molecular Weight367.20 g/mol
Exact Mass366.02
IUPAC Nameethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H15BrN2O4/c1-3-22-15(21)8(2)18-14(20)13(19)11-7-17-12-5-4-9(16)6-10(11)12/h4-8,17H,3H2,1-2H3,(H,18,20)/t8-/m0/s1
InChIKeyXVGAJGMPZMGVLG-QMMMGPOBSA-N
XLogP2.18
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate (CID 14541491) is ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate?
The InChIKey is XVGAJGMPZMGVLG-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15BrN2O4/c1-3-22-15(21)8(2)18-14(20)13(19)11-7-17-12-5-4-9(16)6-10(11)12/h4-8,17H,3H2,1-2H3,(H,18,20)/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate?
ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate has a molecular weight of 367.20 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoate is sourced from PubChem (CID 14541491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).