1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

C31H24F5N3O7S2 — CID 58132417

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C31H24F5N3O7S2/c1-47(42,43)17-19-4-2-5-22(14-19)48(44,45)38-29(41)27-26(23-6-3-13-37-28(23)40)24-15-20(31(34,35)36)9-12-25(24)39(27)16-18-7-10-21(11-8-18)46-30(32)33/h2-15,30H,16-17H2,1H3,(H,37,40)(H,38,41)
InChIKeyUYCRGCJXMHPUOJ-UHFFFAOYSA-N
MW709.67 g/mol
LogP5.33
Rot. Bonds10

About 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 58132417) has the molecular formula C31H24F5N3O7S2 and a molecular weight of 709.67 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID58132417
Molecular FormulaC31H24F5N3O7S2
Molecular Weight709.67 g/mol
Exact Mass709.10
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C31H24F5N3O7S2/c1-47(42,43)17-19-4-2-5-22(14-19)48(44,45)38-29(41)27-26(23-6-3-13-37-28(23)40)24-15-20(31(34,35)36)9-12-25(24)39(27)16-18-7-10-21(11-8-18)46-30(32)33/h2-15,30H,16-17H2,1H3,(H,37,40)(H,38,41)
InChIKeyUYCRGCJXMHPUOJ-UHFFFAOYSA-N
XLogP5.33
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.67
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-Methoxyphenyl)-N-(Phenylsulfonyl)-1-[3-(Trifluoromethyl)benzyl]-1h-Indole-2-Carboxamide
CID 9549238
2-{[3-(4-methoxy-phenyl)-1-(3-trifluoromethyl-benzyl)-1H-indole-2-carbonyl]-sulfamoyl}-benzoic acid methyl ester
CID 44419255
N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432665
N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432725
N-[(4-Ethoxyphenyl)methyl]-1-methyl-5-(piperidine-1-sulfonyl)-1H-indole-2-carboxamide
CID 16030052
1-(3-(trifluoromethyl)benzyl)-3-(4-methoxyphenyl)-N-(3-(trifluoromethyl)phenylsulfonyl)-1H-indole-2-carboxamide
CID 44419253
1-(3-methoxybenzyl)-N-(3-(trifluoromethyl)phenylsulfonyl)-1H-indole-2-carboxamide
CID 44419365
1-(3-(trifluoromethoxy)benzyl)-N-(3-(trifluoromethyl)phenylsulfonyl)-1H-indole-2-carboxamide
CID 44419366
1-(3-(benzyloxy)benzyl)-N-(3-(trifluoromethyl)phenylsulfonyl)-1H-indole-2-carboxamide
CID 44419381
1-(3-(trifluoromethyl)benzyl)-5-(benzyloxy)-N-(3-(trifluoromethyl)phenylsulfonyl)-1H-indole-2-carboxamide
CID 44419383
1-(3-(trifluoromethyl)benzyl)-N-(4-fluorophenylsulfonyl)-3-(4-methoxyphenyl)-1H-indole-2-carboxamide
CID 44419390
1-(3-(trifluoromethyl)benzyl)-3-(4-methoxyphenyl)-N-(o-tolylsulfonyl)-1H-indole-2-carboxamide
CID 44419391

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (CID 58132417) is 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is CS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is UYCRGCJXMHPUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F5N3O7S2/c1-47(42,43)17-19-4-2-5-22(14-19)48(44,45)38-29(41)27-26(23-6-3-13-37-28(23)40)24-15-20(31(34,35)36)9-12-25(24)39(27)16-18-7-10-21(11-8-18)46-30(32)33/h2-15,30H,16-17H2,1H3,(H,37,40)(H,38,41).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 709.67 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 58132417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).