3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid

C24H26N2O3 — CID 5067858

IUPAC3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C24H26N2O3/c1-25-21-10-6-5-9-19(21)20(23(25)24(28)29)16-22(27)26-13-11-18(12-14-26)15-17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H,28,29)
InChIKeyHQPCPZYRLXRHFF-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.90
Rot. Bonds5

About 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 5067858) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID5067858
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C24H26N2O3/c1-25-21-10-6-5-9-19(21)20(23(25)24(28)29)16-22(27)26-13-11-18(12-14-26)15-17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H,28,29)
InChIKeyHQPCPZYRLXRHFF-UHFFFAOYSA-N
XLogP3.90
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 5067858) is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is HQPCPZYRLXRHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-25-21-10-6-5-9-19(21)20(23(25)24(28)29)16-22(27)26-13-11-18(12-14-26)15-17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H,28,29).
What are the key properties of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 5067858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).