2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide

C24H16ClF3N2O3 — CID 5147163

IUPAC2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C24H16ClF3N2O3/c25-16-7-5-15(6-8-16)13-30-14-20(19-3-1-2-4-21(19)30)22(31)23(32)29-17-9-11-18(12-10-17)33-24(26,27)28/h1-12,14H,13H2,(H,29,32)
InChIKeyUDJPTKTZBVUNFF-UHFFFAOYSA-N
MW472.85 g/mol
LogP6.06
Rot. Bonds6

About 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 5147163) has the molecular formula C24H16ClF3N2O3 and a molecular weight of 472.85 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID5147163
Molecular FormulaC24H16ClF3N2O3
Molecular Weight472.85 g/mol
Exact Mass472.08
IUPAC Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C24H16ClF3N2O3/c25-16-7-5-15(6-8-16)13-30-14-20(19-3-1-2-4-21(19)30)22(31)23(32)29-17-9-11-18(12-10-17)33-24(26,27)28/h1-12,14H,13H2,(H,29,32)
InChIKeyUDJPTKTZBVUNFF-UHFFFAOYSA-N
XLogP6.06
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 5147163) is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Nc1ccc(OC(F)(F)F)cc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is UDJPTKTZBVUNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O3/c25-16-7-5-15(6-8-16)13-30-14-20(19-3-1-2-4-21(19)30)22(31)23(32)29-17-9-11-18(12-10-17)33-24(26,27)28/h1-12,14H,13H2,(H,29,32).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 472.85 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 5147163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).