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

C24H22BrN5O3 — CID 3706513

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

N-[5-bromo-2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminofuran-2-carboxamide (PubChem CID 3706513) has the molecular formula C24H22BrN5O3 and a molecular weight of 508.38 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminofuran-2-carboxamide
• PubChem CID: 3706513
• Molecular Formula: C24H22BrN5O3
• Molecular Weight: 508.38 g/mol
• Exact Mass: 507.09
• IUPAC Name: N-[5-bromo-2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminofuran-2-carboxamide
• SMILES: O=C(/N=N/c1c(O)n(CN2CCCCC2c2cccnc2)c2ccc(Br)cc12)c1ccco1
• InChI: InChI=1S/C24H22BrN5O3/c25-17-8-9-20-18(13-17)22(27-28-23(31)21-7-4-12-33-21)24(32)30(20)15-29-11-2-1-6-19(29)16-5-3-10-26-14-16/h3-5,7-10,12-14,19,32H,1-2,6,11,15H2/b28-27+
• InChIKey: WRZFJRSVCKYUGY-BYYHNAKLSA-N
• XLogP: 6.21
• TPSA: 96.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.38
LogP ≤ 5	6.21
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-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminofuran-2-carboxamide?

The IUPAC name of N-[5-bromo-2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminofuran-2-carboxamide (CID 3706513) is N-[5-bromo-2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminofuran-2-carboxamide.

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

The canonical SMILES for N-[5-bromo-2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminofuran-2-carboxamide is O=C(/N=N/c1c(O)n(CN2CCCCC2c2cccnc2)c2ccc(Br)cc12)c1ccco1.

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

The InChIKey is WRZFJRSVCKYUGY-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H22BrN5O3/c25-17-8-9-20-18(13-17)22(27-28-23(31)21-7-4-12-33-21)24(32)30(20)15-29-11-2-1-6-19(29)16-5-3-10-26-14-16/h3-5,7-10,12-14,19,32H,1-2,6,11,15H2/b28-27+.

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

N-[5-bromo-2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminofuran-2-carboxamide has a molecular weight of 508.38 g/mol, XLogP of 6.21, 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-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminofuran-2-carboxamide is sourced from PubChem (CID 3706513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).