3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide

C17H18N4O2 — CID 22059445

IUPAC3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1[nH][nH]c(=O)c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C17H18N4O2/c1-21(2)16(22)8-7-15-13(17(23)20-19-15)9-11-10-18-14-6-4-3-5-12(11)14/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20,23)/b11-9-
InChIKeyMWJFOZVJDTVFHD-LUAWRHEFSA-N
MW310.36 g/mol
LogP1.98
Rot. Bonds4

About 3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide

3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide (PubChem CID 22059445) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide
PubChem CID22059445
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1[nH][nH]c(=O)c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C17H18N4O2/c1-21(2)16(22)8-7-15-13(17(23)20-19-15)9-11-10-18-14-6-4-3-5-12(11)14/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20,23)/b11-9-
InChIKeyMWJFOZVJDTVFHD-LUAWRHEFSA-N
XLogP1.98
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(E)-indol-3-ylidenemethyl]-5-(phenoxymethyl)-1,2-dihydropyrazol-3-one
CID 22059829
4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 22059924
5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one
CID 22059565
4-[(Z)-indol-3-ylidenemethyl]-5-propan-2-yloxy-1,2-dihydropyrazol-3-one
CID 87939151
6-hydroxy-5-(indol-3-ylidenemethyl)-1-methylpyrimidine-2,4-dione
CID 762363
1-ethyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 951728
3-hydroxy-4-[(E)-indol-3-ylidenemethyl]-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 135927408
4-(indol-3-ylidenemethyl)-3-methyl-2H-1,2-oxazol-5-one
CID 27868285
1-tert-butyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 620473
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895
4-(indol-3-ylidenemethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 723084
2-(3,4-dimethylphenyl)-3-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-1H-pyrazol-5-one
CID 135432683

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide (CID 22059445) is 3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1[nH][nH]c(=O)c1/C=C1/C=Nc2ccccc21.
What is the InChIKey of 3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide?
The InChIKey is MWJFOZVJDTVFHD-LUAWRHEFSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-21(2)16(22)8-7-15-13(17(23)20-19-15)9-11-10-18-14-6-4-3-5-12(11)14/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20,23)/b11-9-.
What are the key properties of 3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide?
3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide has a molecular weight of 310.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 22059445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).