N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide

C15H14FN3O3 — CID 136557680

IUPACN-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
SMILESCOCCN(CC#N)C(=O)C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C15H14FN3O3/c1-22-7-6-19(5-4-17)15(21)14(20)12-9-18-13-8-10(16)2-3-11(12)13/h2-3,8-9,18H,5-7H2,1H3
InChIKeyPLVDMSVMHLDCON-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.49
Rot. Bonds6

About N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide

N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide (PubChem CID 136557680) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
PubChem CID136557680
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC NameN-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
SMILESCOCCN(CC#N)C(=O)C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C15H14FN3O3/c1-22-7-6-19(5-4-17)15(21)14(20)12-9-18-13-8-10(16)2-3-11(12)13/h2-3,8-9,18H,5-7H2,1H3
InChIKeyPLVDMSVMHLDCON-UHFFFAOYSA-N
XLogP1.49
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide?
The IUPAC name of N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide (CID 136557680) is N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide is COCCN(CC#N)C(=O)C(=O)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide?
The InChIKey is PLVDMSVMHLDCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-22-7-6-19(5-4-17)15(21)14(20)12-9-18-13-8-10(16)2-3-11(12)13/h2-3,8-9,18H,5-7H2,1H3.
What are the key properties of N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide?
N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide has a molecular weight of 303.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(6-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide is sourced from PubChem (CID 136557680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).