N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide

C27H31BrN4O3 — CID 136806360

About N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide

N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide (PubChem CID 136806360) has the molecular formula C27H31BrN4O3 and a molecular weight of 539.47 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide
• PubChem CID: 136806360
• Molecular Formula: C27H31BrN4O3
• Molecular Weight: 539.47 g/mol
• Exact Mass: 538.16
• IUPAC Name: N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)/N=N/c2c(O)n(CN3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c3ccc(Br)cc23)cc1
• InChI: InChI=1S/C27H31BrN4O3/c1-26(2)12-19-13-27(3,14-26)15-31(19)16-32-22-10-7-18(28)11-21(22)23(25(32)34)29-30-24(33)17-5-8-20(35-4)9-6-17/h5-11,19,34H,12-16H2,1-4H3/b30-29+/t19-,27+/m0/s1
• InChIKey: NPOVHTGVSYMNDU-CDPNUVDISA-N
• XLogP: 6.90
• TPSA: 79.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.47
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide?

The IUPAC name of N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide (CID 136806360) is N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide.

What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide?

The canonical SMILES for N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide is COc1ccc(C(=O)/N=N/c2c(O)n(CN3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c3ccc(Br)cc23)cc1.

What is the InChIKey of N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide?

The InChIKey is NPOVHTGVSYMNDU-CDPNUVDISA-N. The full InChI is InChI=1S/C27H31BrN4O3/c1-26(2)12-19-13-27(3,14-26)15-31(19)16-32-22-10-7-18(28)11-21(22)23(25(32)34)29-30-24(33)17-5-8-20(35-4)9-6-17/h5-11,19,34H,12-16H2,1-4H3/b30-29+/t19-,27+/m0/s1.

What are the key properties of N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide?

N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide has a molecular weight of 539.47 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide is sourced from PubChem (CID 136806360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).