3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid

C15H17BrN2O3 — CID 119257947

IUPAC3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
SMILESCC(C)C(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-8(2)14(19)18-13(15(20)21)5-9-7-17-12-4-3-10(16)6-11(9)12/h3-4,6-8,13,17H,5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVPGOVIJGPPFTDD-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.70
Rot. Bonds5

About 3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid

3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid (PubChem CID 119257947) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
PubChem CID119257947
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
SMILESCC(C)C(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-8(2)14(19)18-13(15(20)21)5-9-7-17-12-4-3-10(16)6-11(9)12/h3-4,6-8,13,17H,5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVPGOVIJGPPFTDD-UHFFFAOYSA-N
XLogP2.70
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
CID 119257952
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 119257910
3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
CID 119257943
3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid
CID 119257948
(2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 125120306
(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
CID 124705230
2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 22732588
(2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid
CID 154742327

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid (CID 119257947) is 3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid is CC(C)C(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid?
The InChIKey is VPGOVIJGPPFTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-8(2)14(19)18-13(15(20)21)5-9-7-17-12-4-3-10(16)6-11(9)12/h3-4,6-8,13,17H,5H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid?
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid has a molecular weight of 353.22 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid is sourced from PubChem (CID 119257947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).