ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate

C33H31N5O5 — CID 59091817

IUPACethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(Cn3ccc4c(/C=N/NC(=O)c5ccc(O)c(C#N)c5)cccc43)cc2)CC1
InChIInChI=1S/C33H31N5O5/c1-2-43-33(42)24-12-15-37(16-13-24)32(41)23-8-6-22(7-9-23)21-38-17-14-28-26(4-3-5-29(28)38)20-35-36-31(40)25-10-11-30(39)27(18-25)19-34/h3-11,14,17-18,20,24,39H,2,12-13,15-16,21H2,1H3,(H,36,40)/b35-20+
InChIKeyPDVNKWKIASGSMT-JEPNHJGPSA-N
MW577.64 g/mol
LogP4.45
Rot. Bonds8

About ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 59091817) has the molecular formula C33H31N5O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate
PubChem CID59091817
Molecular FormulaC33H31N5O5
Molecular Weight577.64 g/mol
Exact Mass577.23
IUPAC Nameethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(Cn3ccc4c(/C=N/NC(=O)c5ccc(O)c(C#N)c5)cccc43)cc2)CC1
InChIInChI=1S/C33H31N5O5/c1-2-43-33(42)24-12-15-37(16-13-24)32(41)23-8-6-22(7-9-23)21-38-17-14-28-26(4-3-5-29(28)38)20-35-36-31(40)25-10-11-30(39)27(18-25)19-34/h3-11,14,17-18,20,24,39H,2,12-13,15-16,21H2,1H3,(H,36,40)/b35-20+
InChIKeyPDVNKWKIASGSMT-JEPNHJGPSA-N
XLogP4.45
TPSA137.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate 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

3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
CID 11826682
3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 59091575
3-chloro-N-[(E)-[1-[(4-cyanophenyl)methyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 154682763
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate
CID 154682754
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
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride
CID 119797292
ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate
CID 72572572
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
ethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
CID 43923306
ethyl 1-(3-pyrrol-1-ylbenzoyl)piperidine-4-carboxylate
CID 35512692

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate (CID 59091817) is ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(Cn3ccc4c(/C=N/NC(=O)c5ccc(O)c(C#N)c5)cccc43)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is PDVNKWKIASGSMT-JEPNHJGPSA-N. The full InChI is InChI=1S/C33H31N5O5/c1-2-43-33(42)24-12-15-37(16-13-24)32(41)23-8-6-22(7-9-23)21-38-17-14-28-26(4-3-5-29(28)38)20-35-36-31(40)25-10-11-30(39)27(18-25)19-34/h3-11,14,17-18,20,24,39H,2,12-13,15-16,21H2,1H3,(H,36,40)/b35-20+.
What are the key properties of ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 577.64 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 59091817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).