1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide

C24H18F3N3O2S — CID 42599403

IUPAC1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide
SMILESCC(=O)n1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c2c(SCc3ccncc3)cccc21
InChIInChI=1S/C24H18F3N3O2S/c1-15(31)30-13-19(23(32)29-18-7-5-17(6-8-18)24(25,26)27)22-20(30)3-2-4-21(22)33-14-16-9-11-28-12-10-16/h2-13H,14H2,1H3,(H,29,32)
InChIKeyUJGFDUCXYFWHNW-UHFFFAOYSA-N
MW469.49 g/mol
LogP6.26
Rot. Bonds5

About 1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide

1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide (PubChem CID 42599403) has the molecular formula C24H18F3N3O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide
PubChem CID42599403
Molecular FormulaC24H18F3N3O2S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC Name1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide
SMILESCC(=O)n1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c2c(SCc3ccncc3)cccc21
InChIInChI=1S/C24H18F3N3O2S/c1-15(31)30-13-19(23(32)29-18-7-5-17(6-8-18)24(25,26)27)22-20(30)3-2-4-21(22)33-14-16-9-11-28-12-10-16/h2-13H,14H2,1H3,(H,29,32)
InChIKeyUJGFDUCXYFWHNW-UHFFFAOYSA-N
XLogP6.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide?
The IUPAC name of 1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide (CID 42599403) is 1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide.
What is the SMILES notation for 1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide?
The canonical SMILES for 1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide is CC(=O)n1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c2c(SCc3ccncc3)cccc21.
What is the InChIKey of 1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide?
The InChIKey is UJGFDUCXYFWHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S/c1-15(31)30-13-19(23(32)29-18-7-5-17(6-8-18)24(25,26)27)22-20(30)3-2-4-21(22)33-14-16-9-11-28-12-10-16/h2-13H,14H2,1H3,(H,29,32).
What are the key properties of 1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide?
1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide is sourced from PubChem (CID 42599403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).