2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide

C29H30N6O4 — CID 135537777

IUPAC2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide
SMILESCC(=O)Nc1ccc(OCC(=O)/N=N/c2c(O)n(CN3CCN(c4ccccc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C29H30N6O4/c1-21(36)30-22-11-13-24(14-12-22)39-19-27(37)31-32-28-25-9-5-6-10-26(25)35(29(28)38)20-33-15-17-34(18-16-33)23-7-3-2-4-8-23/h2-14,38H,15-20H2,1H3,(H,30,36)/b32-31+
InChIKeyCQZOCTHXIOAWSZ-QNEJGDQOSA-N
MW526.60 g/mol
LogP4.77
Rot. Bonds8

About 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide

2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide (PubChem CID 135537777) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide.

Molecular Properties

Compound Name2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide
PubChem CID135537777
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide
SMILESCC(=O)Nc1ccc(OCC(=O)/N=N/c2c(O)n(CN3CCN(c4ccccc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C29H30N6O4/c1-21(36)30-22-11-13-24(14-12-22)39-19-27(37)31-32-28-25-9-5-6-10-26(25)35(29(28)38)20-33-15-17-34(18-16-33)23-7-3-2-4-8-23/h2-14,38H,15-20H2,1H3,(H,30,36)/b32-31+
InChIKeyCQZOCTHXIOAWSZ-QNEJGDQOSA-N
XLogP4.77
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide?
The IUPAC name of 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide (CID 135537777) is 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide.
What is the SMILES notation for 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide?
The canonical SMILES for 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide is CC(=O)Nc1ccc(OCC(=O)/N=N/c2c(O)n(CN3CCN(c4ccccc4)CC3)c3ccccc23)cc1.
What is the InChIKey of 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide?
The InChIKey is CQZOCTHXIOAWSZ-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-21(36)30-22-11-13-24(14-12-22)39-19-27(37)31-32-28-25-9-5-6-10-26(25)35(29(28)38)20-33-15-17-34(18-16-33)23-7-3-2-4-8-23/h2-14,38H,15-20H2,1H3,(H,30,36)/b32-31+.
What are the key properties of 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide?
2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide has a molecular weight of 526.60 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide is sourced from PubChem (CID 135537777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).