N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide

C22H20FN3O2 — CID 60550046

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)Cc2c(C)[nH]c3ccc(F)cc23)c1
InChIInChI=1S/C22H20FN3O2/c1-4-15-6-5-7-17(10-15)25-21(27)13-26(3)22(28)12-18-14(2)24-20-9-8-16(23)11-19(18)20/h1,5-11,24H,12-13H2,2-3H3,(H,25,27)
InChIKeyHILKLQRFKXKAFI-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.24
Rot. Bonds5

About N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide (PubChem CID 60550046) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
PubChem CID60550046
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)Cc2c(C)[nH]c3ccc(F)cc23)c1
InChIInChI=1S/C22H20FN3O2/c1-4-15-6-5-7-17(10-15)25-21(27)13-26(3)22(28)12-18-14(2)24-20-9-8-16(23)11-19(18)20/h1,5-11,24H,12-13H2,2-3H3,(H,25,27)
InChIKeyHILKLQRFKXKAFI-UHFFFAOYSA-N
XLogP3.24
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-fluoro-2-methyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 31968622
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]acetamide
CID 55959084
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-pyridin-4-ylacetamide
CID 10826823
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(4-methylphenyl)acetamide
CID 31855827
N-(3,5-dimethylphenyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 31901245
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-pyridin-3-ylacetamide
CID 3655714
2-(2-chloro-6-fluorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 7719443
N-[4-[acetyl(methyl)amino]phenyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 86857821
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 55960610
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
CID 55957425
3-(2-ethoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55811040

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide (CID 60550046) is N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide is C#Cc1cccc(NC(=O)CN(C)C(=O)Cc2c(C)[nH]c3ccc(F)cc23)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide?
The InChIKey is HILKLQRFKXKAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-4-15-6-5-7-17(10-15)25-21(27)13-26(3)22(28)12-18-14(2)24-20-9-8-16(23)11-19(18)20/h1,5-11,24H,12-13H2,2-3H3,(H,25,27).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide has a molecular weight of 377.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide is sourced from PubChem (CID 60550046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).