(2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol

C26H26Br2FN3O — CID 69282541

About (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol

(2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol (PubChem CID 69282541) has the molecular formula C26H26Br2FN3O and a molecular weight of 575.32 g/mol. Its IUPAC name is (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 69282541
• Molecular Formula: C26H26Br2FN3O
• Molecular Weight: 575.32 g/mol
• Exact Mass: 573.04
• IUPAC Name: (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
• SMILES: O[C@@H](CN1CCN(Cc2ccc(F)cc2)CC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
• InChI: InChI=1S/C26H26Br2FN3O/c27-19-3-7-25-23(13-19)24-14-20(28)4-8-26(24)32(25)17-22(33)16-31-11-9-30(10-12-31)15-18-1-5-21(29)6-2-18/h1-8,13-14,22,33H,9-12,15-17H2/t22-/m0/s1
• InChIKey: IOYOOVIEADEXNK-QFIPXVFZSA-N
• XLogP: 5.64
• TPSA: 31.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.32
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol (CID 69282541) is (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol is O[C@@H](CN1CCN(Cc2ccc(F)cc2)CC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21.

What is the InChIKey of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?

The InChIKey is IOYOOVIEADEXNK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26Br2FN3O/c27-19-3-7-25-23(13-19)24-14-20(28)4-8-26(24)32(25)17-22(33)16-31-11-9-30(10-12-31)15-18-1-5-21(29)6-2-18/h1-8,13-14,22,33H,9-12,15-17H2/t22-/m0/s1.

What are the key properties of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?

(2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 575.32 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 69282541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).