N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide

C22H25N3O3 — CID 135924633

IUPACN-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide
SMILESCCCCCCn1c(O)c(/N=N/C(=O)c2ccccc2)c2ccc(OC)cc21
InChIInChI=1S/C22H25N3O3/c1-3-4-5-9-14-25-19-15-17(28-2)12-13-18(19)20(22(25)27)23-24-21(26)16-10-7-6-8-11-16/h6-8,10-13,15,27H,3-5,9,14H2,1-2H3/b24-23+
InChIKeyLYTYSURQGLPQNX-WCWDXBQESA-N
MW379.46 g/mol
LogP5.86
Rot. Bonds8

About N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide

N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide (PubChem CID 135924633) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide.

Molecular Properties

Compound NameN-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide
PubChem CID135924633
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide
SMILESCCCCCCn1c(O)c(/N=N/C(=O)c2ccccc2)c2ccc(OC)cc21
InChIInChI=1S/C22H25N3O3/c1-3-4-5-9-14-25-19-15-17(28-2)12-13-18(19)20(22(25)27)23-24-21(26)16-10-7-6-8-11-16/h6-8,10-13,15,27H,3-5,9,14H2,1-2H3/b24-23+
InChIKeyLYTYSURQGLPQNX-WCWDXBQESA-N
XLogP5.86
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide?
The IUPAC name of N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide (CID 135924633) is N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide.
What is the SMILES notation for N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide?
The canonical SMILES for N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide is CCCCCCn1c(O)c(/N=N/C(=O)c2ccccc2)c2ccc(OC)cc21.
What is the InChIKey of N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide?
The InChIKey is LYTYSURQGLPQNX-WCWDXBQESA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-4-5-9-14-25-19-15-17(28-2)12-13-18(19)20(22(25)27)23-24-21(26)16-10-7-6-8-11-16/h6-8,10-13,15,27H,3-5,9,14H2,1-2H3/b24-23+.
What are the key properties of N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide?
N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide has a molecular weight of 379.46 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hexyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide is sourced from PubChem (CID 135924633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).