N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide

C25H22F2N2O3S — CID 166632006

IUPACN-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(F)c1
InChIInChI=1S/C25H22F2N2O3S/c1-33(31,32)16-18-5-6-21(23(27)12-18)14-28-25(30)20-7-8-24-19(13-20)9-10-29(24)15-17-3-2-4-22(26)11-17/h2-13H,14-16H2,1H3,(H,28,30)
InChIKeyCCDOANRIHKKFHY-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.44
Rot. Bonds7

About N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide

N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide (PubChem CID 166632006) has the molecular formula C25H22F2N2O3S and a molecular weight of 468.53 g/mol. Its IUPAC name is N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
PubChem CID166632006
Molecular FormulaC25H22F2N2O3S
Molecular Weight468.53 g/mol
Exact Mass468.13
IUPAC NameN-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(F)c1
InChIInChI=1S/C25H22F2N2O3S/c1-33(31,32)16-18-5-6-21(23(27)12-18)14-28-25(30)20-7-8-24-19(13-20)9-10-29(24)15-17-3-2-4-22(26)11-17/h2-13H,14-16H2,1H3,(H,28,30)
InChIKeyCCDOANRIHKKFHY-UHFFFAOYSA-N
XLogP4.44
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide?
The IUPAC name of N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide (CID 166632006) is N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide is CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(F)c1.
What is the InChIKey of N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide?
The InChIKey is CCDOANRIHKKFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3S/c1-33(31,32)16-18-5-6-21(23(27)12-18)14-28-25(30)20-7-8-24-19(13-20)9-10-29(24)15-17-3-2-4-22(26)11-17/h2-13H,14-16H2,1H3,(H,28,30).
What are the key properties of N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide?
N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide has a molecular weight of 468.53 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 166632006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).