methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate

C25H20ClN3O4 — CID 154682754

IUPACmethyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)cc1
InChIInChI=1S/C25H20ClN3O4/c1-33-25(32)17-7-5-16(6-8-17)15-29-12-11-20-19(3-2-4-22(20)29)14-27-28-24(31)18-9-10-23(30)21(26)13-18/h2-14,30H,15H2,1H3,(H,28,31)/b27-14+
InChIKeyINDTZFWUXFMCNP-MZJWZYIUSA-N
MW461.91 g/mol
LogP4.60
Rot. Bonds6

About methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate

methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate (PubChem CID 154682754) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate
PubChem CID154682754
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Namemethyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)cc1
InChIInChI=1S/C25H20ClN3O4/c1-33-25(32)17-7-5-16(6-8-17)15-29-12-11-20-19(3-2-4-22(20)29)14-27-28-24(31)18-9-10-23(30)21(26)13-18/h2-14,30H,15H2,1H3,(H,28,31)/b27-14+
InChIKeyINDTZFWUXFMCNP-MZJWZYIUSA-N
XLogP4.60
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.60
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-chloro-N-[(E)-[1-[(4-cyanophenyl)methyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 154682763
3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 172956866
3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 10873618
3-chloro-N-[[1-[2-[4-(dimethylamino)phenyl]acetyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 72514126
3-cyano-N-[(E)-[1-[[4-(difluoromethoxy)phenyl]methyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 59092198
3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
CID 11826682
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
CID 59092259
3-chloro-N-[(E)-[1-(4-fluorobenzoyl)indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 59091883
3-chloro-4-hydroxy-N-[[1-(1-phenylethyl)indol-4-yl]methylideneamino]benzamide
CID 72514536
3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 87096465
3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 87419048
ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate
CID 59091817

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate (CID 154682754) is methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate?
The InChIKey is INDTZFWUXFMCNP-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-33-25(32)17-7-5-16(6-8-17)15-29-12-11-20-19(3-2-4-22(20)29)14-27-28-24(31)18-9-10-23(30)21(26)13-18/h2-14,30H,15H2,1H3,(H,28,31)/b27-14+.
What are the key properties of methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate?
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate has a molecular weight of 461.91 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 154682754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).