[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate

C23H24BrN3O4 — CID 55325889

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O4/c1-14(16-7-9-18(24)10-8-16)26-22(29)13-31-23(30)21(27-15(2)28)11-17-12-25-20-6-4-3-5-19(17)20/h3-10,12,14,21,25H,11,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyYRGJRYYYAJVBCA-UHFFFAOYSA-N
MW486.37 g/mol
LogP3.40
Rot. Bonds8

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 55325889) has the molecular formula C23H24BrN3O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID55325889
Molecular FormulaC23H24BrN3O4
Molecular Weight486.37 g/mol
Exact Mass485.10
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O4/c1-14(16-7-9-18(24)10-8-16)26-22(29)13-31-23(30)21(27-15(2)28)11-17-12-25-20-6-4-3-5-19(17)20/h3-10,12,14,21,25H,11,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyYRGJRYYYAJVBCA-UHFFFAOYSA-N
XLogP3.40
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607448
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849772
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927880
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849693
N-[1-(4-bromophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 24544612
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927413
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate (CID 55325889) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is YRGJRYYYAJVBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4/c1-14(16-7-9-18(24)10-8-16)26-22(29)13-31-23(30)21(27-15(2)28)11-17-12-25-20-6-4-3-5-19(17)20/h3-10,12,14,21,25H,11,13H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 486.37 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55325889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).