N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

C26H19N3O3 — CID 135580234

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C26H19N3O3/c30-21-13-9-17(10-14-21)15-27-28-25(31)20-11-7-18(8-12-20)16-29-23-6-2-4-19-3-1-5-22(24(19)23)26(29)32/h1-15,30H,16H2,(H,28,31)/b27-15+
InChIKeyWTRVRSNBULNABM-JFLMPSFJSA-N
MW421.46 g/mol
LogP4.47
Rot. Bonds5

About N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (PubChem CID 135580234) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
PubChem CID135580234
Molecular FormulaC26H19N3O3
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C26H19N3O3/c30-21-13-9-17(10-14-21)15-27-28-25(31)20-11-7-18(8-12-20)16-29-23-6-2-4-19-3-1-5-22(24(19)23)26(29)32/h1-15,30H,16H2,(H,28,31)/b27-15+
InChIKeyWTRVRSNBULNABM-JFLMPSFJSA-N
XLogP4.47
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (CID 135580234) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is O=C(N/N=C/c1ccc(O)cc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The InChIKey is WTRVRSNBULNABM-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H19N3O3/c30-21-13-9-17(10-14-21)15-27-28-25(31)20-11-7-18(8-12-20)16-29-23-6-2-4-19-3-1-5-22(24(19)23)26(29)32/h1-15,30H,16H2,(H,28,31)/b27-15+.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide has a molecular weight of 421.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is sourced from PubChem (CID 135580234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).