3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one

C24H18F5NO — CID 25255391

IUPAC3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one
SMILESCN1C(=O)C(C)(Cc2cc(F)cc(F)c2)c2cc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C24H18F5NO/c1-23(13-14-8-18(25)12-19(26)9-14)20-11-16(6-7-21(20)30(2)22(23)31)15-4-3-5-17(10-15)24(27,28)29/h3-12H,13H2,1-2H3
InChIKeyMSRBOGHMRFXZCQ-UHFFFAOYSA-N
MW431.40 g/mol
LogP6.13
Rot. Bonds3

About 3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one

3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one (PubChem CID 25255391) has the molecular formula C24H18F5NO and a molecular weight of 431.40 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one
PubChem CID25255391
Molecular FormulaC24H18F5NO
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Name3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one
SMILESCN1C(=O)C(C)(Cc2cc(F)cc(F)c2)c2cc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C24H18F5NO/c1-23(13-14-8-18(25)12-19(26)9-14)20-11-16(6-7-21(20)30(2)22(23)31)15-4-3-5-17(10-15)24(27,28)29/h3-12H,13H2,1-2H3
InChIKeyMSRBOGHMRFXZCQ-UHFFFAOYSA-N
XLogP6.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one (CID 25255391) is 3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one is CN1C(=O)C(C)(Cc2cc(F)cc(F)c2)c2cc(-c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one?
The InChIKey is MSRBOGHMRFXZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5NO/c1-23(13-14-8-18(25)12-19(26)9-14)20-11-16(6-7-21(20)30(2)22(23)31)15-4-3-5-17(10-15)24(27,28)29/h3-12H,13H2,1-2H3.
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one?
3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one has a molecular weight of 431.40 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one is sourced from PubChem (CID 25255391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).