N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide

C25H23BrN6O2 — CID 135956121

About N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide

N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide (PubChem CID 135956121) has the molecular formula C25H23BrN6O2 and a molecular weight of 519.40 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide
• PubChem CID: 135956121
• Molecular Formula: C25H23BrN6O2
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.11
• IUPAC Name: N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide
• SMILES: O=C(/N=N/c1c(O)n(CN2CCCC[C@H]2c2cccnc2)c2ccc(Br)cc12)c1cccnc1
• InChI: InChI=1S/C25H23BrN6O2/c26-19-8-9-22-20(13-19)23(29-30-24(33)18-6-4-11-28-15-18)25(34)32(22)16-31-12-2-1-7-21(31)17-5-3-10-27-14-17/h3-6,8-11,13-15,21,34H,1-2,7,12,16H2/b30-29+/t21-/m0/s1
• InChIKey: XCXUHFBGCKIYQH-DCTYMBCZSA-N
• XLogP: 6.01
• TPSA: 95.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide?

The IUPAC name of N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide (CID 135956121) is N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide.

What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide?

The canonical SMILES for N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide is O=C(/N=N/c1c(O)n(CN2CCCC[C@H]2c2cccnc2)c2ccc(Br)cc12)c1cccnc1.

What is the InChIKey of N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide?

The InChIKey is XCXUHFBGCKIYQH-DCTYMBCZSA-N. The full InChI is InChI=1S/C25H23BrN6O2/c26-19-8-9-22-20(13-19)23(29-30-24(33)18-6-4-11-28-15-18)25(34)32(22)16-31-12-2-1-7-21(31)17-5-3-10-27-14-17/h3-6,8-11,13-15,21,34H,1-2,7,12,16H2/b30-29+/t21-/m0/s1.

What are the key properties of N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide?

N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide has a molecular weight of 519.40 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide is sourced from PubChem (CID 135956121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).