4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride

C26H33ClN2O2 — CID 140753891

IUPAC4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride
SMILESCCCCc1c(Cc2ccc(C(=O)O)cc2)c2ccccc2n1CC1CCNCC1.Cl
InChIInChI=1S/C26H32N2O2.ClH/c1-2-3-7-25-23(17-19-9-11-21(12-10-19)26(29)30)22-6-4-5-8-24(22)28(25)18-20-13-15-27-16-14-20;/h4-6,8-12,20,27H,2-3,7,13-18H2,1H3,(H,29,30);1H
InChIKeyAZUMSLVMBIYVQL-UHFFFAOYSA-N
MW441.02 g/mol
LogP5.69
Rot. Bonds8

About 4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride

4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride (PubChem CID 140753891) has the molecular formula C26H33ClN2O2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride
PubChem CID140753891
Molecular FormulaC26H33ClN2O2
Molecular Weight441.02 g/mol
Exact Mass440.22
IUPAC Name4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride
SMILESCCCCc1c(Cc2ccc(C(=O)O)cc2)c2ccccc2n1CC1CCNCC1.Cl
InChIInChI=1S/C26H32N2O2.ClH/c1-2-3-7-25-23(17-19-9-11-21(12-10-19)26(29)30)22-6-4-5-8-24(22)28(25)18-20-13-15-27-16-14-20;/h4-6,8-12,20,27H,2-3,7,13-18H2,1H3,(H,29,30);1H
InChIKeyAZUMSLVMBIYVQL-UHFFFAOYSA-N
XLogP5.69
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 55.69
H-Bond Donors ≤ 52
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 4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride (CID 140753891) is 4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride is CCCCc1c(Cc2ccc(C(=O)O)cc2)c2ccccc2n1CC1CCNCC1.Cl.
What is the InChIKey of 4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride?
The InChIKey is AZUMSLVMBIYVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2.ClH/c1-2-3-7-25-23(17-19-9-11-21(12-10-19)26(29)30)22-6-4-5-8-24(22)28(25)18-20-13-15-27-16-14-20;/h4-6,8-12,20,27H,2-3,7,13-18H2,1H3,(H,29,30);1H.
What are the key properties of 4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride?
4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride has a molecular weight of 441.02 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 140753891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).