[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate

C19H16N4O3 — CID 2425270

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1n[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C19H16N4O3/c20-11-6-12-23(14-7-2-1-3-8-14)17(24)13-26-19(25)18-15-9-4-5-10-16(15)21-22-18/h1-5,7-10H,6,12-13H2,(H,21,22)
InChIKeyCVQDFWQXWFGULV-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.67
Rot. Bonds6

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2425270) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2425270
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1n[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C19H16N4O3/c20-11-6-12-23(14-7-2-1-3-8-14)17(24)13-26-19(25)18-15-9-4-5-10-16(15)21-22-18/h1-5,7-10H,6,12-13H2,(H,21,22)
InChIKeyCVQDFWQXWFGULV-UHFFFAOYSA-N
XLogP2.67
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2425270) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate is N#CCCN(C(=O)COC(=O)c1n[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is CVQDFWQXWFGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c20-11-6-12-23(14-7-2-1-3-8-14)17(24)13-26-19(25)18-15-9-4-5-10-16(15)21-22-18/h1-5,7-10H,6,12-13H2,(H,21,22).
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2425270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).