1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one

C23H16ClF4NO2 — CID 163364707

IUPAC1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one
SMILESCOc1ccc(Cl)cc1C1(F)C(=O)N(Cc2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H16ClF4NO2/c1-31-20-10-8-16(24)12-18(20)22(25)17-9-7-15(23(26,27)28)11-19(17)29(21(22)30)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyLFZIVIAIBATKEC-UHFFFAOYSA-N
MW449.83 g/mol
LogP6.13
Rot. Bonds4

About 1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one

1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one (PubChem CID 163364707) has the molecular formula C23H16ClF4NO2 and a molecular weight of 449.83 g/mol. Its IUPAC name is 1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one
PubChem CID163364707
Molecular FormulaC23H16ClF4NO2
Molecular Weight449.83 g/mol
Exact Mass449.08
IUPAC Name1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one
SMILESCOc1ccc(Cl)cc1C1(F)C(=O)N(Cc2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H16ClF4NO2/c1-31-20-10-8-16(24)12-18(20)22(25)17-9-7-15(23(26,27)28)11-19(17)29(21(22)30)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyLFZIVIAIBATKEC-UHFFFAOYSA-N
XLogP6.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.83
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10132132
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CID 38641
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CID 10155290
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CID 15521777
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CID 11189929
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one?
The IUPAC name of 1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one (CID 163364707) is 1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one?
The canonical SMILES for 1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one is COc1ccc(Cl)cc1C1(F)C(=O)N(Cc2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one?
The InChIKey is LFZIVIAIBATKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4NO2/c1-31-20-10-8-16(24)12-18(20)22(25)17-9-7-15(23(26,27)28)11-19(17)29(21(22)30)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3.
What are the key properties of 1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one?
1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one has a molecular weight of 449.83 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 163364707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).