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

C25H30N2O4 — CID 7327705

IUPACethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C25H30N2O4/c1-4-31-25(29)23-17(2)27(18-8-10-19(30-3)11-9-18)21-12-13-22(28)20(24(21)23)16-26-14-6-5-7-15-26/h8-13,28H,4-7,14-16H2,1-3H3
InChIKeyNTQQXIWNBMBSPA-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.82
Rot. Bonds6

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

ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 7327705) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
PubChem CID7327705
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nameethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C25H30N2O4/c1-4-31-25(29)23-17(2)27(18-8-10-19(30-3)11-9-18)21-12-13-22(28)20(24(21)23)16-26-14-6-5-7-15-26/h8-13,28H,4-7,14-16H2,1-3H3
InChIKeyNTQQXIWNBMBSPA-UHFFFAOYSA-N
XLogP4.82
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520780
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
1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone
CID 164520755
5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
CID 164520764
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
5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)-N-pyridin-4-ylindole-3-carboxamide
CID 14625874
3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride
CID 52997411
ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 59820786
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 122644523

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate (CID 7327705) is ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is NTQQXIWNBMBSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-4-31-25(29)23-17(2)27(18-8-10-19(30-3)11-9-18)21-12-13-22(28)20(24(21)23)16-26-14-6-5-7-15-26/h8-13,28H,4-7,14-16H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 7327705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).