3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one

C21H14BrCl2NO — CID 12043741

IUPAC3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one
SMILESO=C1C(Cc2ccc(Br)cc2)c2ccccc2N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H14BrCl2NO/c22-14-7-5-13(6-8-14)9-19-18-3-1-2-4-20(18)25(21(19)26)17-11-15(23)10-16(24)12-17/h1-8,10-12,19H,9H2
InChIKeyREESSRWDWDSDPU-UHFFFAOYSA-N
MW447.16 g/mol
LogP6.76
Rot. Bonds3

About 3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one

3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one (PubChem CID 12043741) has the molecular formula C21H14BrCl2NO and a molecular weight of 447.16 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one
PubChem CID12043741
Molecular FormulaC21H14BrCl2NO
Molecular Weight447.16 g/mol
Exact Mass444.96
IUPAC Name3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one
SMILESO=C1C(Cc2ccc(Br)cc2)c2ccccc2N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H14BrCl2NO/c22-14-7-5-13(6-8-14)9-19-18-3-1-2-4-20(18)25(21(19)26)17-11-15(23)10-16(24)12-17/h1-8,10-12,19H,9H2
InChIKeyREESSRWDWDSDPU-UHFFFAOYSA-N
XLogP6.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.16
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-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 3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one?
The IUPAC name of 3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one (CID 12043741) is 3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one is O=C1C(Cc2ccc(Br)cc2)c2ccccc2N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one?
The InChIKey is REESSRWDWDSDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrCl2NO/c22-14-7-5-13(6-8-14)9-19-18-3-1-2-4-20(18)25(21(19)26)17-11-15(23)10-16(24)12-17/h1-8,10-12,19H,9H2.
What are the key properties of 3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one?
3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one has a molecular weight of 447.16 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-3H-indol-2-one is sourced from PubChem (CID 12043741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).