[(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone

C28H24Br2N2O2 — CID 40733119

About [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone

[(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 40733119) has the molecular formula C28H24Br2N2O2 and a molecular weight of 580.32 g/mol. Its IUPAC name is [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 40733119
• Molecular Formula: C28H24Br2N2O2
• Molecular Weight: 580.32 g/mol
• Exact Mass: 578.02
• IUPAC Name: [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)N2N=C3/C(=C/c4ccc(Br)cc4)CCC[C@@H]3[C@@H]2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C28H24Br2N2O2/c1-34-24-15-9-20(10-16-24)28(33)32-27(19-7-13-23(30)14-8-19)25-4-2-3-21(26(25)31-32)17-18-5-11-22(29)12-6-18/h5-17,25,27H,2-4H2,1H3/b21-17+/t25-,27-/m0/s1
• InChIKey: RMFZJMRMOHOHPH-ZGZPZSEKSA-N
• XLogP: 7.66
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.32
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone (CID 40733119) is [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2N=C3/C(=C/c4ccc(Br)cc4)CCC[C@@H]3[C@@H]2c2ccc(Br)cc2)cc1.

What is the InChIKey of [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?

The InChIKey is RMFZJMRMOHOHPH-ZGZPZSEKSA-N. The full InChI is InChI=1S/C28H24Br2N2O2/c1-34-24-15-9-20(10-16-24)28(33)32-27(19-7-13-23(30)14-8-19)25-4-2-3-21(26(25)31-32)17-18-5-11-22(29)12-6-18/h5-17,25,27H,2-4H2,1H3/b21-17+/t25-,27-/m0/s1.

What are the key properties of [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?

[(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 580.32 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 40733119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).