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

C25H22N4O4 — CID 55528323

IUPAC[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate
SMILESCC(NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2cn[nH]c2c1)c1ccccc1
InChIInChI=1S/C25H22N4O4/c1-16(17-7-3-2-4-8-17)27-24(31)20-9-5-6-10-21(20)28-23(30)15-33-25(32)18-11-12-19-14-26-29-22(19)13-18/h2-14,16H,15H2,1H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyHSOGJLCKUGHOON-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.85
Rot. Bonds7

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

[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate (PubChem CID 55528323) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate
PubChem CID55528323
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate
SMILESCC(NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2cn[nH]c2c1)c1ccccc1
InChIInChI=1S/C25H22N4O4/c1-16(17-7-3-2-4-8-17)27-24(31)20-9-5-6-10-21(20)28-23(30)15-33-25(32)18-11-12-19-14-26-29-22(19)13-18/h2-14,16H,15H2,1H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyHSOGJLCKUGHOON-UHFFFAOYSA-N
XLogP3.85
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-hydroxybenzoate
CID 7866708
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 41153718
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792122
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] furan-3-carboxylate
CID 46648579
[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate
CID 55528564
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate
CID 33057679
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2,6-dimethoxybenzoate
CID 42971973
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860848
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] thiophene-2-carboxylate
CID 42900841
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate
CID 46611070
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] cyclopropanecarboxylate
CID 7863523
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395568

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate?
The IUPAC name of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate (CID 55528323) is [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate is CC(NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2cn[nH]c2c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate?
The InChIKey is HSOGJLCKUGHOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16(17-7-3-2-4-8-17)27-24(31)20-9-5-6-10-21(20)28-23(30)15-33-25(32)18-11-12-19-14-26-29-22(19)13-18/h2-14,16H,15H2,1H3,(H,26,29)(H,27,31)(H,28,30).
What are the key properties of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate?
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate is sourced from PubChem (CID 55528323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).