ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate

C24H28N2O4 — CID 164520786

IUPACethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(O)cc2)n(C)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C24H28N2O4/c1-3-30-24(29)22-21-18(15-26-13-5-4-6-14-26)20(28)12-11-19(21)25(2)23(22)16-7-9-17(27)10-8-16/h7-12,27-28H,3-6,13-15H2,1-2H3
InChIKeyZDKSEOCEMWIQQT-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.42
Rot. Bonds5

About ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate

ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 164520786) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
PubChem CID164520786
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nameethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(O)cc2)n(C)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C24H28N2O4/c1-3-30-24(29)22-21-18(15-26-13-5-4-6-14-26)20(28)12-11-19(21)25(2)23(22)16-7-9-17(27)10-8-16/h7-12,27-28H,3-6,13-15H2,1-2H3
InChIKeyZDKSEOCEMWIQQT-UHFFFAOYSA-N
XLogP4.42
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 59820786
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520780
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 7327705
ethyl 5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 71694791
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 122644523
N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
CID 14625842
ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate
CID 87872722
ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride
CID 87872721
1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
CID 19844554
5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
CID 164520764
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583
1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
CID 14625881

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate (CID 164520786) is ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(-c2ccc(O)cc2)n(C)c2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is ZDKSEOCEMWIQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-3-30-24(29)22-21-18(15-26-13-5-4-6-14-26)20(28)12-11-19(21)25(2)23(22)16-7-9-17(27)10-8-16/h7-12,27-28H,3-6,13-15H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 164520786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).