N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide

C17H16F3N3O3S — CID 66794046

IUPACN-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN1C(=O)Cc2cc(-c3cncc(CNS(=O)(=O)C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H16F3N3O3S/c1-2-23-15-4-3-12(6-13(15)7-16(23)24)14-5-11(8-21-10-14)9-22-27(25,26)17(18,19)20/h3-6,8,10,22H,2,7,9H2,1H3
InChIKeyVVXUNVLYZNZKGO-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.60
Rot. Bonds5

About N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 66794046) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID66794046
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC NameN-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN1C(=O)Cc2cc(-c3cncc(CNS(=O)(=O)C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H16F3N3O3S/c1-2-23-15-4-3-12(6-13(15)7-16(23)24)14-5-11(8-21-10-14)9-22-27(25,26)17(18,19)20/h3-6,8,10,22H,2,7,9H2,1H3
InChIKeyVVXUNVLYZNZKGO-UHFFFAOYSA-N
XLogP2.60
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 66794046) is N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide is CCN1C(=O)Cc2cc(-c3cncc(CNS(=O)(=O)C(F)(F)F)c3)ccc21.
What is the InChIKey of N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is VVXUNVLYZNZKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-2-23-15-4-3-12(6-13(15)7-16(23)24)14-5-11(8-21-10-14)9-22-27(25,26)17(18,19)20/h3-6,8,10,22H,2,7,9H2,1H3.
What are the key properties of N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 399.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-ethyl-2-oxo-3H-indol-5-yl)-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 66794046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).