4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid

C12H9N3O2 — CID 82287914

IUPAC4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C12H9N3O2/c16-12(17)11-10(14-6-15-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,14,15)(H,16,17)
InChIKeyNWIMXUZFYNZILK-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.26
Rot. Bonds2

About 4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid

4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 82287914) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid
PubChem CID82287914
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C12H9N3O2/c16-12(17)11-10(14-6-15-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,14,15)(H,16,17)
InChIKeyNWIMXUZFYNZILK-UHFFFAOYSA-N
XLogP2.26
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(7-hydroxy-1H-indol-3-yl)-1H-imidazole-5-carboxylic acid
CID 82386558
3-(4-phenyl-1H-imidazol-5-yl)-1H-indole
CID 141454791
4-(4-phenylphenyl)-1H-imidazole-5-carboxylic acid
CID 82303667
3-[4-(1H-indol-3-yl)pyrimidin-5-yl]propanoic acid
CID 82304795
6-(1H-indol-3-yl)-1,2,4-triazine-3-carboxylic acid
CID 82388103
4-(1H-indol-3-yl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 82487831
methyl 2-(1H-indol-3-yl)pyridine-3-carboxylate
CID 15287367
2-[4-(1H-indol-3-yl)pyrimidin-2-yl]acetic acid
CID 82481705
1-[2,7-bis(1H-indol-3-yl)carbazol-9-yl]ethanone
CID 174779450
4-amino-5-(1H-indol-3-yl)-1H-pyrimidin-6-one
CID 135780355
4-(1H-indol-3-yl)-2H-phthalazin-1-one
CID 135533216
methane;3-phenyl-1H-indole
CID 167711687

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid (CID 82287914) is 4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid is O=C(O)c1[nH]cnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is NWIMXUZFYNZILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c16-12(17)11-10(14-6-15-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,14,15)(H,16,17).
What are the key properties of 4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid?
4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 82287914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).