butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid

C28H27F3N2O4S — CID 161300293

IUPACbutanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid
SMILESCCCC(N)=O.O=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C24H18F3NO3S.C4H9NO/c25-24(26,27)32-22-9-5-4-6-17(22)14-28-19(15-31-20-7-2-1-3-8-20)13-18-12-16(23(29)30)10-11-21(18)28;1-2-3-4(5)6/h1-13H,14-15H2,(H,29,30);2-3H2,1H3,(H2,5,6)
InChIKeyVHNBYMMKHMTXBK-UHFFFAOYSA-N
MW544.60 g/mol
LogP6.85
Rot. Bonds9

About butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid

butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid (PubChem CID 161300293) has the molecular formula C28H27F3N2O4S and a molecular weight of 544.60 g/mol. Its IUPAC name is butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Namebutanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid
PubChem CID161300293
Molecular FormulaC28H27F3N2O4S
Molecular Weight544.60 g/mol
Exact Mass544.16
IUPAC Namebutanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid
SMILESCCCC(N)=O.O=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C24H18F3NO3S.C4H9NO/c25-24(26,27)32-22-9-5-4-6-17(22)14-28-19(15-31-20-7-2-1-3-8-20)13-18-12-16(23(29)30)10-11-21(18)28;1-2-3-4(5)6/h1-13H,14-15H2,(H,29,30);2-3H2,1H3,(H2,5,6)
InChIKeyVHNBYMMKHMTXBK-UHFFFAOYSA-N
XLogP6.85
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid?
The IUPAC name of butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid (CID 161300293) is butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid?
The canonical SMILES for butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid is CCCC(N)=O.O=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccccc1SC(F)(F)F.
What is the InChIKey of butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid?
The InChIKey is VHNBYMMKHMTXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3S.C4H9NO/c25-24(26,27)32-22-9-5-4-6-17(22)14-28-19(15-31-20-7-2-1-3-8-20)13-18-12-16(23(29)30)10-11-21(18)28;1-2-3-4(5)6/h1-13H,14-15H2,(H,29,30);2-3H2,1H3,(H2,5,6).
What are the key properties of butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid?
butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid has a molecular weight of 544.60 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 161300293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).