1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone

C28H23Br2FN2O2 — CID 2316833

IUPAC1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1NC2=C(CCC/C2=C\c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C28H23Br2FN2O2/c29-21-12-8-18(9-13-21)16-20-4-3-5-23-27(20)32-33(28(23)19-10-14-22(30)15-11-19)26(34)17-35-25-7-2-1-6-24(25)31/h1-2,6-16,28,32H,3-5,17H2/b20-16+/t28-/m1/s1
InChIKeyXKPIDYRDHLOSSL-XKULLCIJSA-N
MW598.31 g/mol
LogP7.34
Rot. Bonds5

About 1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone

1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 2316833) has the molecular formula C28H23Br2FN2O2 and a molecular weight of 598.31 g/mol. Its IUPAC name is 1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
PubChem CID2316833
Molecular FormulaC28H23Br2FN2O2
Molecular Weight598.31 g/mol
Exact Mass596.01
IUPAC Name1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1NC2=C(CCC/C2=C\c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C28H23Br2FN2O2/c29-21-12-8-18(9-13-21)16-20-4-3-5-23-27(20)32-33(28(23)19-10-14-22(30)15-11-19)26(34)17-35-25-7-2-1-6-24(25)31/h1-2,6-16,28,32H,3-5,17H2/b20-16+/t28-/m1/s1
InChIKeyXKPIDYRDHLOSSL-XKULLCIJSA-N
XLogP7.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.31
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone 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-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone (CID 2316833) is 1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone is O=C(COc1ccccc1F)N1NC2=C(CCC/C2=C\c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?
The InChIKey is XKPIDYRDHLOSSL-XKULLCIJSA-N. The full InChI is InChI=1S/C28H23Br2FN2O2/c29-21-12-8-18(9-13-21)16-20-4-3-5-23-27(20)32-33(28(23)19-10-14-22(30)15-11-19)26(34)17-35-25-7-2-1-6-24(25)31/h1-2,6-16,28,32H,3-5,17H2/b20-16+/t28-/m1/s1.
What are the key properties of 1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?
1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 598.31 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 2316833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).