4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide

C24H19F3N4O2S — CID 42600645

IUPAC4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2cccc3[nH]cc(C(=O)Nc4cccc(C(F)(F)F)c4)c23)ccn1
InChIInChI=1S/C24H19F3N4O2S/c1-14(32)30-21-10-15(8-9-28-21)13-34-20-7-3-6-19-22(20)18(12-29-19)23(33)31-17-5-2-4-16(11-17)24(25,26)27/h2-12,29H,13H2,1H3,(H,31,33)(H,28,30,32)
InChIKeyICSSVJHRBYYIGK-UHFFFAOYSA-N
MW484.50 g/mol
LogP6.08
Rot. Bonds6

About 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide

4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide (PubChem CID 42600645) has the molecular formula C24H19F3N4O2S and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
PubChem CID42600645
Molecular FormulaC24H19F3N4O2S
Molecular Weight484.50 g/mol
Exact Mass484.12
IUPAC Name4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2cccc3[nH]cc(C(=O)Nc4cccc(C(F)(F)F)c4)c23)ccn1
InChIInChI=1S/C24H19F3N4O2S/c1-14(32)30-21-10-15(8-9-28-21)13-34-20-7-3-6-19-22(20)18(12-29-19)23(33)31-17-5-2-4-16(11-17)24(25,26)27/h2-12,29H,13H2,1H3,(H,31,33)(H,28,30,32)
InChIKeyICSSVJHRBYYIGK-UHFFFAOYSA-N
XLogP6.08
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
The IUPAC name of 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide (CID 42600645) is 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide.
What is the SMILES notation for 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
The canonical SMILES for 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide is CC(=O)Nc1cc(CSc2cccc3[nH]cc(C(=O)Nc4cccc(C(F)(F)F)c4)c23)ccn1.
What is the InChIKey of 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
The InChIKey is ICSSVJHRBYYIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2S/c1-14(32)30-21-10-15(8-9-28-21)13-34-20-7-3-6-19-22(20)18(12-29-19)23(33)31-17-5-2-4-16(11-17)24(25,26)27/h2-12,29H,13H2,1H3,(H,31,33)(H,28,30,32).
What are the key properties of 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 42600645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).