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

C31H39BrN4O3 — CID 4045573

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

N-[5-bromo-2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-(4-tert-butylphenoxy)acetamide (PubChem CID 4045573) has the molecular formula C31H39BrN4O3 and a molecular weight of 595.58 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-(4-tert-butylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-(4-tert-butylphenoxy)acetamide
• PubChem CID: 4045573
• Molecular Formula: C31H39BrN4O3
• Molecular Weight: 595.58 g/mol
• Exact Mass: 594.22
• IUPAC Name: N-[5-bromo-2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-(4-tert-butylphenoxy)acetamide
• SMILES: CC1(C)CC2CC(C)(CN2Cn2c(O)c(/N=N/C(=O)COc3ccc(C(C)(C)C)cc3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C31H39BrN4O3/c1-29(2,3)20-7-10-23(11-8-20)39-16-26(37)33-34-27-24-13-21(32)9-12-25(24)36(28(27)38)19-35-18-31(6)15-22(35)14-30(4,5)17-31/h7-13,22,38H,14-19H2,1-6H3/b34-33+
• InChIKey: WWUQHWZAWSZDHV-JEIPZWNWSA-N
• XLogP: 7.95
• TPSA: 79.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	7.95
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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-(4-tert-butylphenoxy)acetamide?

The IUPAC name of N-[5-bromo-2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-(4-tert-butylphenoxy)acetamide (CID 4045573) is N-[5-bromo-2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-(4-tert-butylphenoxy)acetamide.

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

The canonical SMILES for N-[5-bromo-2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-(4-tert-butylphenoxy)acetamide is CC1(C)CC2CC(C)(CN2Cn2c(O)c(/N=N/C(=O)COc3ccc(C(C)(C)C)cc3)c3cc(Br)ccc32)C1.

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

The InChIKey is WWUQHWZAWSZDHV-JEIPZWNWSA-N. The full InChI is InChI=1S/C31H39BrN4O3/c1-29(2,3)20-7-10-23(11-8-20)39-16-26(37)33-34-27-24-13-21(32)9-12-25(24)36(28(27)38)19-35-18-31(6)15-22(35)14-30(4,5)17-31/h7-13,22,38H,14-19H2,1-6H3/b34-33+.

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

N-[5-bromo-2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-(4-tert-butylphenoxy)acetamide has a molecular weight of 595.58 g/mol, XLogP of 7.95, 6 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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-(4-tert-butylphenoxy)acetamide is sourced from PubChem (CID 4045573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).