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

C27H19F2N3O3 — CID 6903993

IUPACN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESO=C(N/N=C/c1ccccc1OC(F)F)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C27H19F2N3O3/c28-27(29)35-23-10-2-1-5-20(23)15-30-31-25(33)19-13-11-17(12-14-19)16-32-22-9-4-7-18-6-3-8-21(24(18)22)26(32)34/h1-15,27H,16H2,(H,31,33)/b30-15+
InChIKeyJACWKZXPNMMZEU-FJEPWZHXSA-N
MW471.46 g/mol
LogP5.37
Rot. Bonds7

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

N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (PubChem CID 6903993) has the molecular formula C27H19F2N3O3 and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
PubChem CID6903993
Molecular FormulaC27H19F2N3O3
Molecular Weight471.46 g/mol
Exact Mass471.14
IUPAC NameN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESO=C(N/N=C/c1ccccc1OC(F)F)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C27H19F2N3O3/c28-27(29)35-23-10-2-1-5-20(23)15-30-31-25(33)19-13-11-17(12-14-19)16-32-22-9-4-7-18-6-3-8-21(24(18)22)26(32)34/h1-15,27H,16H2,(H,31,33)/b30-15+
InChIKeyJACWKZXPNMMZEU-FJEPWZHXSA-N
XLogP5.37
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[(2-fluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4575869
N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 6903945
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 135580234
N-[(3,4-dichlorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4539085
N-[(4-cyanophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 3655735
4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 3952663
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4286600
4-chloro-N-[[2-(difluoromethoxy)phenyl]methylideneamino]benzamide
CID 2691883
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 2343026
2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124553196
N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4021962
4-fluoro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 5412153

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The IUPAC name of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (CID 6903993) is N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is O=C(N/N=C/c1ccccc1OC(F)F)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The InChIKey is JACWKZXPNMMZEU-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H19F2N3O3/c28-27(29)35-23-10-2-1-5-20(23)15-30-31-25(33)19-13-11-17(12-14-19)16-32-22-9-4-7-18-6-3-8-21(24(18)22)26(32)34/h1-15,27H,16H2,(H,31,33)/b30-15+.
What are the key properties of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide has a molecular weight of 471.46 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is sourced from PubChem (CID 6903993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).