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

C24H27FN2O3 — CID 164520780

IUPACethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(F)cc2)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C24H27FN2O3/c1-3-30-24(29)22-16(2)27(18-9-7-17(25)8-10-18)20-11-12-21(28)19(23(20)22)15-26-13-5-4-6-14-26/h7-12,28H,3-6,13-15H2,1-2H3
InChIKeyJRPWMKDZJIWTIY-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.95
Rot. Bonds5

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

ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 164520780) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
PubChem CID164520780
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Nameethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(F)cc2)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C24H27FN2O3/c1-3-30-24(29)22-16(2)27(18-9-7-17(25)8-10-18)20-11-12-21(28)19(23(20)22)15-26-13-5-4-6-14-26/h7-12,28H,3-6,13-15H2,1-2H3
InChIKeyJRPWMKDZJIWTIY-UHFFFAOYSA-N
XLogP4.95
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 7327705
1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone
CID 164520755
ethyl 6-bromo-1-(4-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10029188
ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 1253698
ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520786
ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10481289
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 122644523
5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)-N-pyridin-4-ylindole-3-carboxamide
CID 14625874
ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 59820786
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
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate (CID 164520780) is ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(F)cc2)c2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is JRPWMKDZJIWTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-3-30-24(29)22-16(2)27(18-9-7-17(25)8-10-18)20-11-12-21(28)19(23(20)22)15-26-13-5-4-6-14-26/h7-12,28H,3-6,13-15H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 164520780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).