N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

C27H21N3O4 — CID 6903217

IUPACN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc1O
InChIInChI=1S/C27H21N3O4/c1-34-24-13-10-18(14-23(24)31)15-28-29-26(32)20-11-8-17(9-12-20)16-30-22-7-3-5-19-4-2-6-21(25(19)22)27(30)33/h2-15,31H,16H2,1H3,(H,29,32)/b28-15+
InChIKeyCRDOCDKYXPCHRG-RWPZCVJISA-N
MW451.48 g/mol
LogP4.48
Rot. Bonds6

About N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (PubChem CID 6903217) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
PubChem CID6903217
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC NameN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc1O
InChIInChI=1S/C27H21N3O4/c1-34-24-13-10-18(14-23(24)31)15-28-29-26(32)20-11-8-17(9-12-20)16-30-22-7-3-5-19-4-2-6-21(25(19)22)27(30)33/h2-15,31H,16H2,1H3,(H,29,32)/b28-15+
InChIKeyCRDOCDKYXPCHRG-RWPZCVJISA-N
XLogP4.48
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The IUPAC name of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (CID 6903217) is N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc1O.
What is the InChIKey of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The InChIKey is CRDOCDKYXPCHRG-RWPZCVJISA-N. The full InChI is InChI=1S/C27H21N3O4/c1-34-24-13-10-18(14-23(24)31)15-28-29-26(32)20-11-8-17(9-12-20)16-30-22-7-3-5-19-4-2-6-21(25(19)22)27(30)33/h2-15,31H,16H2,1H3,(H,29,32)/b28-15+.
What are the key properties of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide has a molecular weight of 451.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is sourced from PubChem (CID 6903217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).