[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate

C20H17BrN2O4 — CID 42984097

IUPAC[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H17BrN2O4/c1-12(19(25)16-10-22-17-5-3-2-4-15(16)17)27-18(24)11-23-20(26)13-6-8-14(21)9-7-13/h2-10,12,22H,11H2,1H3,(H,23,26)
InChIKeyXJVQJKUTIDMYSA-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.47
Rot. Bonds6

About [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 42984097) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
PubChem CID42984097
Molecular FormulaC20H17BrN2O4
Molecular Weight429.27 g/mol
Exact Mass428.04
IUPAC Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H17BrN2O4/c1-12(19(25)16-10-22-17-5-3-2-4-15(16)17)27-18(24)11-23-20(26)13-6-8-14(21)9-7-13/h2-10,12,22H,11H2,1H3,(H,23,26)
InChIKeyXJVQJKUTIDMYSA-UHFFFAOYSA-N
XLogP3.47
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate with MolForge

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Related Compounds

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877594
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827101
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889015
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954111
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate
CID 95316821
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
methyl 2-(1H-indole-3-carbonylamino)acetate
CID 43406378
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661248
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 42984043

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate (CID 42984097) is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is XJVQJKUTIDMYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c1-12(19(25)16-10-22-17-5-3-2-4-15(16)17)27-18(24)11-23-20(26)13-6-8-14(21)9-7-13/h2-10,12,22H,11H2,1H3,(H,23,26).
What are the key properties of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate?
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 429.27 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 42984097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).