1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid

C13H12N4O4 — CID 102583830

IUPAC1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid
SMILESCOC(=O)C1Cc2ccccc2N1n1cc(C(=O)O)nn1
InChIInChI=1S/C13H12N4O4/c1-21-13(20)11-6-8-4-2-3-5-10(8)17(11)16-7-9(12(18)19)14-15-16/h2-5,7,11H,6H2,1H3,(H,18,19)
InChIKeyRYOPGHBGESLOQB-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.34
Rot. Bonds3

About 1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid

1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid (PubChem CID 102583830) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid
PubChem CID102583830
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid
SMILESCOC(=O)C1Cc2ccccc2N1n1cc(C(=O)O)nn1
InChIInChI=1S/C13H12N4O4/c1-21-13(20)11-6-8-4-2-3-5-10(8)17(11)16-7-9(12(18)19)14-15-16/h2-5,7,11H,6H2,1H3,(H,18,19)
InChIKeyRYOPGHBGESLOQB-UHFFFAOYSA-N
XLogP0.34
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 100944786
methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 95345888
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
1-[2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]triazole-4-carboxylic acid
CID 63541545
methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
methyl 1-[(1-carbamoylcyclopropyl)carbamoyl]-2,3-dihydroindole-2-carboxylate
CID 167857956
ethane;1-(1-methyl-2,3-dihydroindol-2-yl)ethanone
CID 145087569
methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 56801777
methyl (2S)-1-(2,6-dimethylpyridine-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 95762876
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate
CID 57070963

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid (CID 102583830) is 1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid is COC(=O)C1Cc2ccccc2N1n1cc(C(=O)O)nn1.
What is the InChIKey of 1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid?
The InChIKey is RYOPGHBGESLOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-21-13(20)11-6-8-4-2-3-5-10(8)17(11)16-7-9(12(18)19)14-15-16/h2-5,7,11H,6H2,1H3,(H,18,19).
What are the key properties of 1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid?
1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxycarbonyl-2,3-dihydroindol-1-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 102583830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).