1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one

C16H10BrClF3NO — CID 123445698

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one
SMILESO=C1C(C(F)(F)F)c2ccccc2N1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H10BrClF3NO/c17-10-6-5-9(12(18)7-10)8-22-13-4-2-1-3-11(13)14(15(22)23)16(19,20)21/h1-7,14H,8H2
InChIKeyZPJLWIAMDOVDRI-UHFFFAOYSA-N
MW404.61 g/mol
LogP5.30
Rot. Bonds2

About 1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one

1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one (PubChem CID 123445698) has the molecular formula C16H10BrClF3NO and a molecular weight of 404.61 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one
PubChem CID123445698
Molecular FormulaC16H10BrClF3NO
Molecular Weight404.61 g/mol
Exact Mass402.96
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one
SMILESO=C1C(C(F)(F)F)c2ccccc2N1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H10BrClF3NO/c17-10-6-5-9(12(18)7-10)8-22-13-4-2-1-3-11(13)14(15(22)23)16(19,20)21/h1-7,14H,8H2
InChIKeyZPJLWIAMDOVDRI-UHFFFAOYSA-N
XLogP5.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one (CID 123445698) is 1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one is O=C1C(C(F)(F)F)c2ccccc2N1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one?
The InChIKey is ZPJLWIAMDOVDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF3NO/c17-10-6-5-9(12(18)7-10)8-22-13-4-2-1-3-11(13)14(15(22)23)16(19,20)21/h1-7,14H,8H2.
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one?
1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one has a molecular weight of 404.61 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-3-(trifluoromethyl)-3H-indol-2-one is sourced from PubChem (CID 123445698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).