2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid

C14H13N3O2 — CID 116878761

IUPAC2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ncc(-c2c[nH]c3ccccc23)[nH]1
InChIInChI=1S/C14H13N3O2/c1-8(14(18)19)13-16-7-12(17-13)10-6-15-11-5-3-2-4-9(10)11/h2-8,15H,1H3,(H,16,17)(H,18,19)
InChIKeyGLWCBSINNJMYRW-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.75
Rot. Bonds3

About 2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid

2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid (PubChem CID 116878761) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid
PubChem CID116878761
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ncc(-c2c[nH]c3ccccc23)[nH]1
InChIInChI=1S/C14H13N3O2/c1-8(14(18)19)13-16-7-12(17-13)10-6-15-11-5-3-2-4-9(10)11/h2-8,15H,1H3,(H,16,17)(H,18,19)
InChIKeyGLWCBSINNJMYRW-UHFFFAOYSA-N
XLogP2.75
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid
CID 116878808
4-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butan-2-amine
CID 116877105
2-[5-(4-propan-2-ylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 116878737
6-(1H-indol-3-yl)-1H-pyrimidin-2-one
CID 116900685
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
6-(1H-indol-3-yl)-1,2,4-triazine-3-carboxylic acid
CID 82388103
2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]morpholine
CID 116881037
4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid
CID 82287914
2-(6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)propanoic acid
CID 84677638
3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid
CID 116878816
5-(5-hydroxy-1H-indol-3-yl)-1H-imidazole-2-carboxylic acid
CID 82386599
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid?
The IUPAC name of 2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid (CID 116878761) is 2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid is CC(C(=O)O)c1ncc(-c2c[nH]c3ccccc23)[nH]1.
What is the InChIKey of 2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid?
The InChIKey is GLWCBSINNJMYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-8(14(18)19)13-16-7-12(17-13)10-6-15-11-5-3-2-4-9(10)11/h2-8,15H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid?
2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid has a molecular weight of 255.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid is sourced from PubChem (CID 116878761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).