1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid

C15H15N3O3 — CID 102710890

IUPAC1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
SMILESCCn1cncc1CN1C(=O)Cc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H15N3O3/c1-2-17-9-16-7-12(17)8-18-13-5-11(15(20)21)4-3-10(13)6-14(18)19/h3-5,7,9H,2,6,8H2,1H3,(H,20,21)
InChIKeyKXSSIKWYAPHHLD-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.69
Rot. Bonds4

About 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid

1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid (PubChem CID 102710890) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
PubChem CID102710890
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
SMILESCCn1cncc1CN1C(=O)Cc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H15N3O3/c1-2-17-9-16-7-12(17)8-18-13-5-11(15(20)21)4-3-10(13)6-14(18)19/h3-5,7,9H,2,6,8H2,1H3,(H,20,21)
InChIKeyKXSSIKWYAPHHLD-UHFFFAOYSA-N
XLogP1.69
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-ethylpyrazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102711011
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102711027
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102711009
1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102710959
1-[(5-methylfuran-2-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102710960
1-[1-[(3-ethylimidazol-4-yl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662460
3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
CID 166114035
3-ethoxy-4-[(3-ethylimidazol-4-yl)methoxy]benzoic acid
CID 66152798
4-[(3-ethylimidazol-4-yl)methoxy]-3-methoxybenzoic acid
CID 66155090
1-[(3-chloro-4-pyridinyl)methyl]-2-oxo-3H-indole-5-carboxylic acid
CID 102711151
1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid
CID 106453920
1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-oxo-3H-indole-5-carboxylic acid
CID 102711144

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid?
The IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid (CID 102710890) is 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid.
What is the SMILES notation for 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid?
The canonical SMILES for 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid is CCn1cncc1CN1C(=O)Cc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid?
The InChIKey is KXSSIKWYAPHHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-17-9-16-7-12(17)8-18-13-5-11(15(20)21)4-3-10(13)6-14(18)19/h3-5,7,9H,2,6,8H2,1H3,(H,20,21).
What are the key properties of 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid?
1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid is sourced from PubChem (CID 102710890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).