(2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one

C25H21BrO — CID 132991666

IUPAC(2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one
SMILESO=C1c2ccccc2C[C@]1(C/C=C/c1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C25H21BrO/c26-22-13-6-10-20(16-22)17-25(15-7-11-19-8-2-1-3-9-19)18-21-12-4-5-14-23(21)24(25)27/h1-14,16H,15,17-18H2/b11-7+/t25-/m0/s1
InChIKeyKCLRDYXDBSOCMF-JEVDYFGZSA-N
MW417.35 g/mol
LogP6.52
Rot. Bonds5

About (2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one

(2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one (PubChem CID 132991666) has the molecular formula C25H21BrO and a molecular weight of 417.35 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one
PubChem CID132991666
Molecular FormulaC25H21BrO
Molecular Weight417.35 g/mol
Exact Mass416.08
IUPAC Name(2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one
SMILESO=C1c2ccccc2C[C@]1(C/C=C/c1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C25H21BrO/c26-22-13-6-10-20(16-22)17-25(15-7-11-19-8-2-1-3-9-19)18-21-12-4-5-14-23(21)24(25)27/h1-14,16H,15,17-18H2/b11-7+/t25-/m0/s1
InChIKeyKCLRDYXDBSOCMF-JEVDYFGZSA-N
XLogP6.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one with MolForge

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

Launch Full Analysis

Related Compounds

4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one
CID 102109455
2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422063
2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one
CID 25023064
1-bromo-3-[(E)-2-phenylethenyl]benzene
CID 5374624
1-bromo-3-(diphenylphosphorylmethyl)benzene
CID 172848194
(1R)-1-benzyl-3-methyl-1-[(E)-3-phenylprop-2-enyl]naphthalen-2-one
CID 134957573
(3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one
CID 132554327
3-phenylprop-2-enyl 3-bromobenzoate
CID 4616313
4-(3-bromophenyl)but-3-ene-1-thiol
CID 170479347
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one
CID 139486645
(3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one
CID 134946999
3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16730926

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one (CID 132991666) is (2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one is O=C1c2ccccc2C[C@]1(C/C=C/c1ccccc1)Cc1cccc(Br)c1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one?
The InChIKey is KCLRDYXDBSOCMF-JEVDYFGZSA-N. The full InChI is InChI=1S/C25H21BrO/c26-22-13-6-10-20(16-22)17-25(15-7-11-19-8-2-1-3-9-19)18-21-12-4-5-14-23(21)24(25)27/h1-14,16H,15,17-18H2/b11-7+/t25-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one?
(2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one has a molecular weight of 417.35 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one is sourced from PubChem (CID 132991666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).