4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide

C29H25N3O5 — CID 3952663

IUPAC4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)c(C=NNC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)c(OC)c1
InChIInChI=1S/C29H25N3O5/c1-35-21-14-25(36-2)23(26(15-21)37-3)16-30-31-28(33)20-12-10-18(11-13-20)17-32-24-9-5-7-19-6-4-8-22(27(19)24)29(32)34/h4-16H,17H2,1-3H3,(H,31,33)
InChIKeyBGPBSRMDGHZXOB-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.79
Rot. Bonds8

About 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide

4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 3952663) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID3952663
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Name4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)c(C=NNC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)c(OC)c1
InChIInChI=1S/C29H25N3O5/c1-35-21-14-25(36-2)23(26(15-21)37-3)16-30-31-28(33)20-12-10-18(11-13-20)17-32-24-9-5-7-19-6-4-8-22(27(19)24)29(32)34/h4-16H,17H2,1-3H3,(H,31,33)
InChIKeyBGPBSRMDGHZXOB-UHFFFAOYSA-N
XLogP4.79
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4286600
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 6903993
N-[(2-fluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4575869
N-[(4-cyanophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 3655735
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 2343026
N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4021962
3-hydroxy-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 6911487
N-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]benzamide
CID 135615813
4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide
CID 6066360

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide (CID 3952663) is 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(OC)c(C=NNC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)c(OC)c1.
What is the InChIKey of 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is BGPBSRMDGHZXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-35-21-14-25(36-2)23(26(15-21)37-3)16-30-31-28(33)20-12-10-18(11-13-20)17-32-24-9-5-7-19-6-4-8-22(27(19)24)29(32)34/h4-16H,17H2,1-3H3,(H,31,33).
What are the key properties of 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 495.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 3952663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).