4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide

C24H18ClF3N4O2S — CID 42600143

IUPAC4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2cccc3[nH]cc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c23)ccn1
InChIInChI=1S/C24H18ClF3N4O2S/c1-13(33)31-21-9-14(7-8-29-21)12-35-20-4-2-3-18-22(20)16(11-30-18)23(34)32-19-10-15(24(26,27)28)5-6-17(19)25/h2-11,30H,12H2,1H3,(H,32,34)(H,29,31,33)
InChIKeyZLDILRKLQPVSIX-UHFFFAOYSA-N
MW518.95 g/mol
LogP6.74
Rot. Bonds6

About 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide

4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide (PubChem CID 42600143) has the molecular formula C24H18ClF3N4O2S and a molecular weight of 518.95 g/mol. Its IUPAC name is 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
PubChem CID42600143
Molecular FormulaC24H18ClF3N4O2S
Molecular Weight518.95 g/mol
Exact Mass518.08
IUPAC Name4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2cccc3[nH]cc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c23)ccn1
InChIInChI=1S/C24H18ClF3N4O2S/c1-13(33)31-21-9-14(7-8-29-21)12-35-20-4-2-3-18-22(20)16(11-30-18)23(34)32-19-10-15(24(26,27)28)5-6-17(19)25/h2-11,30H,12H2,1H3,(H,32,34)(H,29,31,33)
InChIKeyZLDILRKLQPVSIX-UHFFFAOYSA-N
XLogP6.74
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 56.74
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-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
The IUPAC name of 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide (CID 42600143) is 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide.
What is the SMILES notation for 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
The canonical SMILES for 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide is CC(=O)Nc1cc(CSc2cccc3[nH]cc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c23)ccn1.
What is the InChIKey of 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
The InChIKey is ZLDILRKLQPVSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O2S/c1-13(33)31-21-9-14(7-8-29-21)12-35-20-4-2-3-18-22(20)16(11-30-18)23(34)32-19-10-15(24(26,27)28)5-6-17(19)25/h2-11,30H,12H2,1H3,(H,32,34)(H,29,31,33).
What are the key properties of 4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide?
4-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide has a molecular weight of 518.95 g/mol, XLogP of 6.74, 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-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 42600143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).