1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide

C25H23FN2O3S — CID 166634897

IUPAC1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)cc1
InChIInChI=1S/C25H23FN2O3S/c1-32(30,31)17-19-7-5-18(6-8-19)15-27-25(29)22-9-10-24-21(14-22)11-12-28(24)16-20-3-2-4-23(26)13-20/h2-14H,15-17H2,1H3,(H,27,29)
InChIKeyITJOSAAZGKMSOI-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.30
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide

1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 166634897) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID166634897
Molecular FormulaC25H23FN2O3S
Molecular Weight450.54 g/mol
Exact Mass450.14
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)cc1
InChIInChI=1S/C25H23FN2O3S/c1-32(30,31)17-19-7-5-18(6-8-19)15-27-25(29)22-9-10-24-21(14-22)11-12-28(24)16-20-3-2-4-23(26)13-20/h2-14H,15-17H2,1H3,(H,27,29)
InChIKeyITJOSAAZGKMSOI-UHFFFAOYSA-N
XLogP4.30
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,3-Dimethyl-butyl)-4-indol-1-yl-benzamide
CID 11023651
N-(Cyclopropylsulfonyl)-1-(2,5-Difluorobenzyl)-6-Fluoro-5-Methyl-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxamide
CID 56593147
IKK-beta inhibitor R-28
CID 59332591
N-{4-[(3,5-Difluorophenyl)sulfonyl]benzyl}indolizine-7-Carboxamide
CID 76401548
9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
CID 137400227
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid diethylamide
CID 18914272
1-[(2,4-difluorophenyl)methyl]-N-(1-phenylpropyl)indole-5-carboxamide
CID 50904178
1-(2,4-difluorobenzyl)-2,3-dimethyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide
CID 71075321
N-{4-[(3,5-Difluorophenyl)sulfonyl]benzyl}indolizine-6-Carboxamide
CID 76401547
1-(Naphthalen-1-Ylsulfonyl)-N-[(1s)-1-Phenylpropyl]-1h-Indole-5-Carboxamide
CID 114286451
N-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
CID 164513400
1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 166635064

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide (CID 166634897) is 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide is CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is ITJOSAAZGKMSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-32(30,31)17-19-7-5-18(6-8-19)15-27-25(29)22-9-10-24-21(14-22)11-12-28(24)16-20-3-2-4-23(26)13-20/h2-14H,15-17H2,1H3,(H,27,29).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 166634897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).