N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide

C26H24BrClN5O2+ — CID 135750578

About N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide

N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide (PubChem CID 135750578) has the molecular formula C26H24BrClN5O2+ and a molecular weight of 553.87 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide
• PubChem CID: 135750578
• Molecular Formula: C26H24BrClN5O2+
• Molecular Weight: 553.87 g/mol
• Exact Mass: 552.08
• IUPAC Name: N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide
• SMILES: O=C(/N=N/c1c(O)n(C[NH+]2CCCC[C@@H]2c2cccnc2)c2ccc(Br)cc12)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H23BrClN5O2/c27-19-8-11-23-21(14-19)24(30-31-25(34)17-6-9-20(28)10-7-17)26(35)33(23)16-32-13-2-1-5-22(32)18-4-3-12-29-15-18/h3-4,6-12,14-15,22,35H,1-2,5,13,16H2/p+1/b31-30+/t22-/m1/s1
• InChIKey: POBDXMYRTFHSKF-KMENVEMYSA-O
• XLogP: 5.85
• TPSA: 84.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.87
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide?

The IUPAC name of N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide (CID 135750578) is N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide.

What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide?

The canonical SMILES for N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide is O=C(/N=N/c1c(O)n(C[NH+]2CCCC[C@@H]2c2cccnc2)c2ccc(Br)cc12)c1ccc(Cl)cc1.

What is the InChIKey of N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide?

The InChIKey is POBDXMYRTFHSKF-KMENVEMYSA-O. The full InChI is InChI=1S/C26H23BrClN5O2/c27-19-8-11-23-21(14-19)24(30-31-25(34)17-6-9-20(28)10-7-17)26(35)33(23)16-32-13-2-1-5-22(32)18-4-3-12-29-15-18/h3-4,6-12,14-15,22,35H,1-2,5,13,16H2/p+1/b31-30+/t22-/m1/s1.

What are the key properties of N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide?

N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide has a molecular weight of 553.87 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-2-hydroxy-1-[[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]indol-3-yl]imino-4-chlorobenzamide is sourced from PubChem (CID 135750578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).