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

C21H19BrN2O4 — CID 14541507

IUPACethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H19BrN2O4/c1-2-28-21(27)18(10-13-6-4-3-5-7-13)24-20(26)19(25)16-12-23-17-9-8-14(22)11-15(16)17/h3-9,11-12,18,23H,2,10H2,1H3,(H,24,26)/t18-/m1/s1
InChIKeyVPOBJMVQYLVDFZ-GOSISDBHSA-N
MW443.30 g/mol
LogP3.40
Rot. Bonds7

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

ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate (PubChem CID 14541507) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
PubChem CID14541507
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Nameethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H19BrN2O4/c1-2-28-21(27)18(10-13-6-4-3-5-7-13)24-20(26)19(25)16-12-23-17-9-8-14(22)11-15(16)17/h3-9,11-12,18,23H,2,10H2,1H3,(H,24,26)/t18-/m1/s1
InChIKeyVPOBJMVQYLVDFZ-GOSISDBHSA-N
XLogP3.40
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541510
ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541515
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
(2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid
CID 154742327
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one
CID 162765729
1-(5-bromo-1H-indol-3-yl)-2-propylpentan-1-one
CID 82985397
methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10760570
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate (CID 14541507) is ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The InChIKey is VPOBJMVQYLVDFZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-2-28-21(27)18(10-13-6-4-3-5-7-13)24-20(26)19(25)16-12-23-17-9-8-14(22)11-15(16)17/h3-9,11-12,18,23H,2,10H2,1H3,(H,24,26)/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate has a molecular weight of 443.30 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 14541507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).