N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide

C28H26BrN5O3 — CID 135899579

About N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide

N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide (PubChem CID 135899579) has the molecular formula C28H26BrN5O3 and a molecular weight of 560.45 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide
• PubChem CID: 135899579
• Molecular Formula: C28H26BrN5O3
• Molecular Weight: 560.45 g/mol
• Exact Mass: 559.12
• IUPAC Name: N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)/N=N/c1c(O)n(CN2CC3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc(Br)cc12
• InChI: InChI=1S/C28H26BrN5O3/c29-21-9-10-24-22(13-21)27(31-30-25(35)12-18-5-2-1-3-6-18)28(37)34(24)17-32-14-19-11-20(16-32)23-7-4-8-26(36)33(23)15-19/h1-10,13,19-20,37H,11-12,14-17H2/b31-30+/t19?,20-/m0/s1
• InChIKey: JDBWITIMVRUOCS-LMASADKOSA-N
• XLogP: 5.20
• TPSA: 92.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.45
LogP ≤ 5	5.20
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-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide?

The IUPAC name of N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide (CID 135899579) is N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide.

What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide?

The canonical SMILES for N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide is O=C(Cc1ccccc1)/N=N/c1c(O)n(CN2CC3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc(Br)cc12.

What is the InChIKey of N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide?

The InChIKey is JDBWITIMVRUOCS-LMASADKOSA-N. The full InChI is InChI=1S/C28H26BrN5O3/c29-21-9-10-24-22(13-21)27(31-30-25(35)12-18-5-2-1-3-6-18)28(37)34(24)17-32-14-19-11-20(16-32)23-7-4-8-26(36)33(23)15-19/h1-10,13,19-20,37H,11-12,14-17H2/b31-30+/t19?,20-/m0/s1.

What are the key properties of N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide?

N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide has a molecular weight of 560.45 g/mol, XLogP of 5.20, 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-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide is sourced from PubChem (CID 135899579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).