N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide

C21H20FN3O3 — CID 45485555

IUPACN-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide
SMILESCN(CCN(C)C(=O)c1ccccc1)C(=O)C(=O)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C21H20FN3O3/c1-24(20(27)14-7-4-3-5-8-14)11-12-25(2)21(28)19(26)15-13-23-17-10-6-9-16(22)18(15)17/h3-10,13,23H,11-12H2,1-2H3
InChIKeyNMZYBDTWKXUDFL-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.72
Rot. Bonds6

About N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide

N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide (PubChem CID 45485555) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide
PubChem CID45485555
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC NameN-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide
SMILESCN(CCN(C)C(=O)c1ccccc1)C(=O)C(=O)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C21H20FN3O3/c1-24(20(27)14-7-4-3-5-8-14)11-12-25(2)21(28)19(26)15-13-23-17-10-6-9-16(22)18(15)17/h3-10,13,23H,11-12H2,1-2H3
InChIKeyNMZYBDTWKXUDFL-UHFFFAOYSA-N
XLogP2.72
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-1H-indol-3-yl)-2-oxo-N,N-bis(trideuteriomethyl)acetamide
CID 156821103
1-(4-fluoro-1H-indol-3-yl)-2-phenylethanone
CID 82792772
2-(4,5-difluoro-1H-indol-3-yl)-N-ethyl-N-methyl-2-oxoacetamide
CID 168946978
3-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-1,1-dimethylurea
CID 71075836
N-(2-aminoethyl)-N-methylbenzamide
CID 28707416
2-(4-fluoro-1H-indole-3-carbonyl)benzoic acid
CID 82782160
1-(4-fluoro-1H-indol-3-yl)butan-1-one
CID 82793339
1-(4-fluoro-1H-indol-3-yl)-2-methyl-2-phenylpropan-1-one
CID 82781940
1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione
CID 135028802
N-methyl-N-(3,3,3-trifluoropropyl)-1H-indole-3-carboxamide
CID 61381226
1-(4-benzoyl-2-hydroxy-3-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 139938604
1-(4-benzoyl-3-ethylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485474

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide?
The IUPAC name of N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide (CID 45485555) is N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide?
The canonical SMILES for N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide is CN(CCN(C)C(=O)c1ccccc1)C(=O)C(=O)c1c[nH]c2cccc(F)c12.
What is the InChIKey of N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide?
The InChIKey is NMZYBDTWKXUDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-24(20(27)14-7-4-3-5-8-14)11-12-25(2)21(28)19(26)15-13-23-17-10-6-9-16(22)18(15)17/h3-10,13,23H,11-12H2,1-2H3.
What are the key properties of N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide?
N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide has a molecular weight of 381.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]-methylamino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 45485555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).