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

C22H16F3N3OS — CID 25256719

IUPAC4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1c[nH]c2cccc(SCc3ccncc3)c12
InChIInChI=1S/C22H16F3N3OS/c23-22(24,25)15-3-1-4-16(11-15)28-21(29)17-12-27-18-5-2-6-19(20(17)18)30-13-14-7-9-26-10-8-14/h1-12,27H,13H2,(H,28,29)
InChIKeyBZOKHQUEPMHLKF-UHFFFAOYSA-N
MW427.45 g/mol
LogP6.13
Rot. Bonds5

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

4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide (PubChem CID 25256719) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
PubChem CID25256719
Molecular FormulaC22H16F3N3OS
Molecular Weight427.45 g/mol
Exact Mass427.10
IUPAC Name4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1c[nH]c2cccc(SCc3ccncc3)c12
InChIInChI=1S/C22H16F3N3OS/c23-22(24,25)15-3-1-4-16(11-15)28-21(29)17-12-27-18-5-2-6-19(20(17)18)30-13-14-7-9-26-10-8-14/h1-12,27H,13H2,(H,28,29)
InChIKeyBZOKHQUEPMHLKF-UHFFFAOYSA-N
XLogP6.13
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
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1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
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N-[2-(2-methyl-1H-indol-3-yl)ethyl]-6-phenylpyridine-3-carboxamide
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6-(2-fluorophenyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyridine-3-carboxamide
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(4-benzylpiperazino)(1H-indol-3-yl)methanone
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2,6-difluoro-N-[2-(1H-indol-3-ylsulfanyl)ethyl]benzamide
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CID 4098362
N-{2-[3-(Benzylsulfanyl)-1H-indol-1-YL]ethyl}-2-fluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
The IUPAC name of 4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide (CID 25256719) is 4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide.
What is the SMILES notation for 4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
The canonical SMILES for 4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1c[nH]c2cccc(SCc3ccncc3)c12.
What is the InChIKey of 4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
The InChIKey is BZOKHQUEPMHLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS/c23-22(24,25)15-3-1-4-16(11-15)28-21(29)17-12-27-18-5-2-6-19(20(17)18)30-13-14-7-9-26-10-8-14/h1-12,27H,13H2,(H,28,29).
What are the key properties of 4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 25256719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).