2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid

C14H13N3O3 — CID 82306063

IUPAC2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)CC(=O)N3C)c(C(=O)O)[nH]1
InChIInChI=1S/C14H13N3O3/c1-7-15-12(13(16-7)14(19)20)8-3-4-10-9(5-8)6-11(18)17(10)2/h3-5H,6H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyYNTLLQLWGHBAJE-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.60
Rot. Bonds2

About 2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid

2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 82306063) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid
PubChem CID82306063
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)CC(=O)N3C)c(C(=O)O)[nH]1
InChIInChI=1S/C14H13N3O3/c1-7-15-12(13(16-7)14(19)20)8-3-4-10-9(5-8)6-11(18)17(10)2/h3-5H,6H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyYNTLLQLWGHBAJE-UHFFFAOYSA-N
XLogP1.60
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-methyl-2-oxo-3H-indol-5-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
CID 82488652
4-(1-methyl-2-oxo-3H-indol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 82300289
5-methyl-2-(1-methyl-2-oxo-3H-indol-5-yl)-1,3-oxazole-4-carboxylic acid
CID 82488432
4-(1-methyl-2-oxo-3H-indol-5-yl)thiophene-3-carboxylic acid
CID 82488719
5-(2-chloro-1H-imidazol-5-yl)-1-methyl-3H-indol-2-one
CID 116884391
5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one
CID 84604527
4-(3,4-dimethoxyphenyl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82302560
6-(2-amino-5-methyl-1H-imidazol-4-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 82482606
4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 116858067
3-(1-methyl-2-oxo-3H-indol-5-yl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 82308194
5-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methyl-3H-indol-2-one
CID 116887881
5-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-methyl-3H-indol-2-one
CID 116856852

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid (CID 82306063) is 2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)CC(=O)N3C)c(C(=O)O)[nH]1.
What is the InChIKey of 2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is YNTLLQLWGHBAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-7-15-12(13(16-7)14(19)20)8-3-4-10-9(5-8)6-11(18)17(10)2/h3-5H,6H2,1-2H3,(H,15,16)(H,19,20).
What are the key properties of 2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid?
2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 82306063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).