3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid

C17H19BrN2O4 — CID 119257943

IUPAC3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O)C1CCOCC1
InChIInChI=1S/C17H19BrN2O4/c18-12-1-2-14-13(8-12)11(9-19-14)7-15(17(22)23)20-16(21)10-3-5-24-6-4-10/h1-2,8-10,15,19H,3-7H2,(H,20,21)(H,22,23)
InChIKeyJTEQALICXAKESC-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.47
Rot. Bonds5

About 3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid

3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid (PubChem CID 119257943) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
PubChem CID119257943
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O)C1CCOCC1
InChIInChI=1S/C17H19BrN2O4/c18-12-1-2-14-13(8-12)11(9-19-14)7-15(17(22)23)20-16(21)10-3-5-24-6-4-10/h1-2,8-10,15,19H,3-7H2,(H,20,21)(H,22,23)
InChIKeyJTEQALICXAKESC-UHFFFAOYSA-N
XLogP2.47
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
CID 124705230
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
3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 119257910
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
CID 119257952
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid (CID 119257943) is 3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid is O=C(NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O)C1CCOCC1.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid?
The InChIKey is JTEQALICXAKESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c18-12-1-2-14-13(8-12)11(9-19-14)7-15(17(22)23)20-16(21)10-3-5-24-6-4-10/h1-2,8-10,15,19H,3-7H2,(H,20,21)(H,22,23).
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid?
3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid has a molecular weight of 395.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 119257943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).