ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate

C20H28N2O3 — CID 886493

IUPACethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCC(C)CC3)c12
InChIInChI=1S/C20H28N2O3/c1-5-25-20(24)18-14(3)21(4)16-6-7-17(23)15(19(16)18)12-22-10-8-13(2)9-11-22/h6-7,13,23H,5,8-12H2,1-4H3
InChIKeyKXAXVGODKLONAP-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.60
Rot. Bonds4

About ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate

ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate (PubChem CID 886493) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate
PubChem CID886493
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nameethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCC(C)CC3)c12
InChIInChI=1S/C20H28N2O3/c1-5-25-20(24)18-14(3)21(4)16-6-7-17(23)15(19(16)18)12-22-10-8-13(2)9-11-22/h6-7,13,23H,5,8-12H2,1-4H3
InChIKeyKXAXVGODKLONAP-UHFFFAOYSA-N
XLogP3.60
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.60
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

Mecarbinate
CID 616236
5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11p
CID 44157557
Ethyl 1-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 628089
1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid
CID 1082708
1H-Indole-3-carboxylic acid, 5-hydroxy-2-methyl-, ethyl ester
CID 82073
5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11o
CID 44157926
GNF-Pf-3537
CID 1079369
Ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate
CID 1381318
1-(4-ethoxyphenyl)-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
CID 742160
5-Methoxy-2-methyl-1-phenyl-1H-indole-3-carboxylic acid
CID 916259
5-Methoxy-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylic acid
CID 917086
Ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate
CID 626459

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate (CID 886493) is ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCC(C)CC3)c12.
What is the InChIKey of ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate?
The InChIKey is KXAXVGODKLONAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-5-25-20(24)18-14(3)21(4)16-6-7-17(23)15(19(16)18)12-22-10-8-13(2)9-11-22/h6-7,13,23H,5,8-12H2,1-4H3.
What are the key properties of ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate?
ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]indole-3-carboxylate is sourced from PubChem (CID 886493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).