[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate

C20H21N3O3 — CID 55528564

IUPAC[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate
SMILESCCCC(NC(=O)COC(=O)c1ccc2cn[nH]c2c1)c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-2-6-17(14-7-4-3-5-8-14)22-19(24)13-26-20(25)15-9-10-16-12-21-23-18(16)11-15/h3-5,7-12,17H,2,6,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyHQDBGOZDKWBKQK-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.38
Rot. Bonds7

About [2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate

[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate (PubChem CID 55528564) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate
PubChem CID55528564
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate
SMILESCCCC(NC(=O)COC(=O)c1ccc2cn[nH]c2c1)c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-2-6-17(14-7-4-3-5-8-14)22-19(24)13-26-20(25)15-9-10-16-12-21-23-18(16)11-15/h3-5,7-12,17H,2,6,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyHQDBGOZDKWBKQK-UHFFFAOYSA-N
XLogP3.38
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate
CID 55528323
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
CID 7594646
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
CID 7594531
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737801
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7520482
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate
CID 33057679
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate (CID 55528564) is [2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate is CCCC(NC(=O)COC(=O)c1ccc2cn[nH]c2c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate?
The InChIKey is HQDBGOZDKWBKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-6-17(14-7-4-3-5-8-14)22-19(24)13-26-20(25)15-9-10-16-12-21-23-18(16)11-15/h3-5,7-12,17H,2,6,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate?
[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate is sourced from PubChem (CID 55528564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).