3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid

C16H17BrN2O3 — CID 119257910

IUPAC3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
SMILESCC1CC1C(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C16H17BrN2O3/c1-8-4-11(8)15(20)19-14(16(21)22)5-9-7-18-13-3-2-10(17)6-12(9)13/h2-3,6-8,11,14,18H,4-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyFSLHKMSHTJQJMU-UHFFFAOYSA-N
MW365.23 g/mol
LogP2.70
Rot. Bonds5

About 3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid

3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid (PubChem CID 119257910) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
PubChem CID119257910
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
SMILESCC1CC1C(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C16H17BrN2O3/c1-8-4-11(8)15(20)19-14(16(21)22)5-9-7-18-13-3-2-10(17)6-12(9)13/h2-3,6-8,11,14,18H,4-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyFSLHKMSHTJQJMU-UHFFFAOYSA-N
XLogP2.70
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
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-methylpropanoylamino)propanoic acid
CID 119257947
3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
CID 119257943
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-(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
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-methylpropanoic acid
CID 58572126
(2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 124683022
3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 84569182
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid (CID 119257910) is 3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid is CC1CC1C(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid?
The InChIKey is FSLHKMSHTJQJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-8-4-11(8)15(20)19-14(16(21)22)5-9-7-18-13-3-2-10(17)6-12(9)13/h2-3,6-8,11,14,18H,4-5H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid?
3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid has a molecular weight of 365.23 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-methylcyclopropanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 119257910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).