(2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol

C28H29Br2N3O — CID 1097693

About (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol

(2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol (PubChem CID 1097693) has the molecular formula C28H29Br2N3O and a molecular weight of 583.37 g/mol. Its IUPAC name is (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 1097693
• Molecular Formula: C28H29Br2N3O
• Molecular Weight: 583.37 g/mol
• Exact Mass: 581.07
• IUPAC Name: (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol
• SMILES: O[C@H](CN1CCN(C/C=C/c2ccccc2)CC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
• InChI: InChI=1S/C28H29Br2N3O/c29-22-8-10-27-25(17-22)26-18-23(30)9-11-28(26)33(27)20-24(34)19-32-15-13-31(14-16-32)12-4-7-21-5-2-1-3-6-21/h1-11,17-18,24,34H,12-16,19-20H2/b7-4+/t24-/m1/s1
• InChIKey: HZGVYCKFXUCJKR-PTGVWUEVSA-N
• XLogP: 6.01
• TPSA: 31.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.37
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol (CID 1097693) is (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol is O[C@H](CN1CCN(C/C=C/c2ccccc2)CC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21.

What is the InChIKey of (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol?

The InChIKey is HZGVYCKFXUCJKR-PTGVWUEVSA-N. The full InChI is InChI=1S/C28H29Br2N3O/c29-22-8-10-27-25(17-22)26-18-23(30)9-11-28(26)33(27)20-24(34)19-32-15-13-31(14-16-32)12-4-7-21-5-2-1-3-6-21/h1-11,17-18,24,34H,12-16,19-20H2/b7-4+/t24-/m1/s1.

What are the key properties of (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol?

(2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol has a molecular weight of 583.37 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 1097693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).