1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide

C18H19F3N4O3S — CID 55617742

IUPAC1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCNc3ccc(C(F)(F)F)cn3)ccc21
InChIInChI=1S/C18H19F3N4O3S/c1-29(27,28)25-9-6-12-10-13(2-4-15(12)25)17(26)23-8-7-22-16-5-3-14(11-24-16)18(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,22,24)(H,23,26)
InChIKeyPEYXYNXTHYRTFE-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.26
Rot. Bonds6

About 1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide

1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 55617742) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide
PubChem CID55617742
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCNc3ccc(C(F)(F)F)cn3)ccc21
InChIInChI=1S/C18H19F3N4O3S/c1-29(27,28)25-9-6-12-10-13(2-4-15(12)25)17(26)23-8-7-22-16-5-3-14(11-24-16)18(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,22,24)(H,23,26)
InChIKeyPEYXYNXTHYRTFE-UHFFFAOYSA-N
XLogP2.26
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
N-(3-aminopropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119406138
4-(2-oxopyrrolidin-1-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46399286
N-[2-(cycloheptylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119619904
4-fluoro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423305
N-(4-tert-butylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18776410
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128
N-(3-cyclopentylpropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 38857095
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119501127
2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 119249841
3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 55617740
N-(2-cyclohexylethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46481193

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide (CID 55617742) is 1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide is CS(=O)(=O)N1CCc2cc(C(=O)NCCNc3ccc(C(F)(F)F)cn3)ccc21.
What is the InChIKey of 1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is PEYXYNXTHYRTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c1-29(27,28)25-9-6-12-10-13(2-4-15(12)25)17(26)23-8-7-22-16-5-3-14(11-24-16)18(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,22,24)(H,23,26).
What are the key properties of 1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide?
1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 55617742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).