4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide

C28H28ClN5O3 — CID 135617053

About 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide

4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide (PubChem CID 135617053) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide.

Molecular Properties

• Compound Name: 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide
• PubChem CID: 135617053
• Molecular Formula: C28H28ClN5O3
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide
• SMILES: CN1CCN(Cn2c(O)c(/N=N/C(=O)c3ccc(OCc4cccc(Cl)c4)cc3)c3ccccc32)CC1
• InChI: InChI=1S/C28H28ClN5O3/c1-32-13-15-33(16-14-32)19-34-25-8-3-2-7-24(25)26(28(34)36)30-31-27(35)21-9-11-23(12-10-21)37-18-20-5-4-6-22(29)17-20/h2-12,17,36H,13-16,18-19H2,1H3/b31-30+
• InChIKey: XFWUHLMMNKVCJB-NVQSTNCTSA-N
• XLogP: 5.71
• TPSA: 82.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	5.71
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 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide?

The IUPAC name of 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide (CID 135617053) is 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide.

What is the SMILES notation for 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide?

The canonical SMILES for 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide is CN1CCN(Cn2c(O)c(/N=N/C(=O)c3ccc(OCc4cccc(Cl)c4)cc3)c3ccccc32)CC1.

What is the InChIKey of 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide?

The InChIKey is XFWUHLMMNKVCJB-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c1-32-13-15-33(16-14-32)19-34-25-8-3-2-7-24(25)26(28(34)36)30-31-27(35)21-9-11-23(12-10-21)37-18-20-5-4-6-22(29)17-20/h2-12,17,36H,13-16,18-19H2,1H3/b31-30+.

What are the key properties of 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide?

4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide has a molecular weight of 518.02 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide is sourced from PubChem (CID 135617053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).