1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid

C14H14N4O3 — CID 43142328

IUPAC1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCC(C(=O)N1CCc2cc(C(=O)O)ccc21)n1cncn1
InChIInChI=1S/C14H14N4O3/c1-9(18-8-15-7-16-18)13(19)17-5-4-10-6-11(14(20)21)2-3-12(10)17/h2-3,6-9H,4-5H2,1H3,(H,20,21)
InChIKeyPKGVEIKYJSFAJE-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.13
Rot. Bonds3

About 1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid

1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid (PubChem CID 43142328) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid
PubChem CID43142328
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCC(C(=O)N1CCc2cc(C(=O)O)ccc21)n1cncn1
InChIInChI=1S/C14H14N4O3/c1-9(18-8-15-7-16-18)13(19)17-5-4-10-6-11(14(20)21)2-3-12(10)17/h2-3,6-9H,4-5H2,1H3,(H,20,21)
InChIKeyPKGVEIKYJSFAJE-UHFFFAOYSA-N
XLogP1.13
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 114455814
1-[butan-2-yl(ethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61199095
1-[2-(methylamino)propanoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 62638451
1-[2-hydroxypropyl(methyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 62336981
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
1-[methyl(pentan-3-yl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61201023
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-6-carboxylic acid
CID 113382385
1-[5-(2-chloroacetyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 28803845
1-[methyl(propyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61195869
1-(2,3-dimethylbutylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 64596792
1-(2-aminopentanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157588

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid (CID 43142328) is 1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid is CC(C(=O)N1CCc2cc(C(=O)O)ccc21)n1cncn1.
What is the InChIKey of 1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is PKGVEIKYJSFAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-9(18-8-15-7-16-18)13(19)17-5-4-10-6-11(14(20)21)2-3-12(10)17/h2-3,6-9H,4-5H2,1H3,(H,20,21).
What are the key properties of 1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid?
1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 43142328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).