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

C24H28N6O4 — CID 135537776

IUPAC2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide
SMILESCC(=O)Nc1ccc(OCC(=O)/N=N/c2c(O)n(CN3CCN(C)CC3)c3ccccc23)cc1
InChIInChI=1S/C24H28N6O4/c1-17(31)25-18-7-9-19(10-8-18)34-15-22(32)26-27-23-20-5-3-4-6-21(20)30(24(23)33)16-29-13-11-28(2)12-14-29/h3-10,33H,11-16H2,1-2H3,(H,25,31)/b27-26+
InChIKeyCIDNKNLKFCKLTP-CYYJNZCTSA-N
MW464.53 g/mol
LogP3.20
Rot. Bonds7

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

2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide (PubChem CID 135537776) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide.

Molecular Properties

Compound Name2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide
PubChem CID135537776
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide
SMILESCC(=O)Nc1ccc(OCC(=O)/N=N/c2c(O)n(CN3CCN(C)CC3)c3ccccc23)cc1
InChIInChI=1S/C24H28N6O4/c1-17(31)25-18-7-9-19(10-8-18)34-15-22(32)26-27-23-20-5-3-4-6-21(20)30(24(23)33)16-29-13-11-28(2)12-14-29/h3-10,33H,11-16H2,1-2H3,(H,25,31)/b27-26+
InChIKeyCIDNKNLKFCKLTP-CYYJNZCTSA-N
XLogP3.20
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.20
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-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide?
The IUPAC name of 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide (CID 135537776) is 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide.
What is the SMILES notation for 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide?
The canonical SMILES for 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide is CC(=O)Nc1ccc(OCC(=O)/N=N/c2c(O)n(CN3CCN(C)CC3)c3ccccc23)cc1.
What is the InChIKey of 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide?
The InChIKey is CIDNKNLKFCKLTP-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-17(31)25-18-7-9-19(10-8-18)34-15-22(32)26-27-23-20-5-3-4-6-21(20)30(24(23)33)16-29-13-11-28(2)12-14-29/h3-10,33H,11-16H2,1-2H3,(H,25,31)/b27-26+.
What are the key properties of 2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide?
2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide has a molecular weight of 464.53 g/mol, XLogP of 3.20, 7 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-methylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide is sourced from PubChem (CID 135537776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).