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

C15H17BrN2O3 — CID 119257930

IUPAC3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
SMILESCCCC(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-2-3-14(19)18-13(15(20)21)6-9-8-17-12-5-4-10(16)7-11(9)12/h4-5,7-8,13,17H,2-3,6H2,1H3,(H,18,19)(H,20,21)
InChIKeyGORGJHCNANXWNH-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.84
Rot. Bonds6

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

3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid (PubChem CID 119257930) 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-(butanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
PubChem CID119257930
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
SMILESCCCC(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-2-3-14(19)18-13(15(20)21)6-9-8-17-12-5-4-10(16)7-11(9)12/h4-5,7-8,13,17H,2-3,6H2,1H3,(H,18,19)(H,20,21)
InChIKeyGORGJHCNANXWNH-UHFFFAOYSA-N
XLogP2.84
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
CID 119257952
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
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-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 119257910
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
CID 124705230
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
CID 119257943
3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid
CID 57252882

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid (CID 119257930) is 3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid is CCCC(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid?
The InChIKey is GORGJHCNANXWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-2-3-14(19)18-13(15(20)21)6-9-8-17-12-5-4-10(16)7-11(9)12/h4-5,7-8,13,17H,2-3,6H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid?
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid has a molecular weight of 353.22 g/mol, XLogP of 2.84, 6 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-(butanoylamino)propanoic acid is sourced from PubChem (CID 119257930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).