5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid

C14H14N2O2 — CID 83672848

IUPAC5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid
SMILESCn1cnc(-c2ccc3c(c2)CCC3)c1C(=O)O
InChIInChI=1S/C14H14N2O2/c1-16-8-15-12(13(16)14(17)18)11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3,(H,17,18)
InChIKeyBKLMVVLHTKVUBY-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.27
Rot. Bonds2

About 5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid

5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid (PubChem CID 83672848) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid
PubChem CID83672848
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid
SMILESCn1cnc(-c2ccc3c(c2)CCC3)c1C(=O)O
InChIInChI=1S/C14H14N2O2/c1-16-8-15-12(13(16)14(17)18)11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3,(H,17,18)
InChIKeyBKLMVVLHTKVUBY-UHFFFAOYSA-N
XLogP2.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole-3-carboxylic acid
CID 116858236
4-(2,3-dihydro-1H-inden-5-yl)-2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 82134601
2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid
CID 84610283
1-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrole-2-carboxylic acid
CID 82088702
5-amino-N-(2,3-dihydro-1H-inden-5-yl)-1-methylimidazole-4-carboxamide
CID 166960660
5-(2,3-dihydro-1H-inden-5-yl)-1H-imidazole-2-carboxylic acid
CID 82081323
6-(2,3-dihydro-1H-inden-5-yl)-2-oxo-1-propylpyridine-3-carboxylic acid
CID 82100024
2-(2,3-dihydro-1H-inden-5-yl)-5-hydroxypyridine-4-carboxylic acid
CID 116864741
6-(2,3-dihydro-1H-inden-5-yl)-3-methylpyridazine-4-carboxylic acid
CID 82381465
[1-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazol-4-yl]methanol
CID 39095863
4-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid
CID 82130354
[6-(2,3-dihydro-1H-inden-5-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 82219881

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid (CID 83672848) is 5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid is Cn1cnc(-c2ccc3c(c2)CCC3)c1C(=O)O.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid?
The InChIKey is BKLMVVLHTKVUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-16-8-15-12(13(16)14(17)18)11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3,(H,17,18).
What are the key properties of 5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid?
5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid has a molecular weight of 242.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 83672848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).