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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Related Compounds

3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane
CID 144880044
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate
CID 118211818
methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride
CID 118211910
methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211888
3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole
CID 144879890
1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone
CID 144880055
methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride
CID 118211796
tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118212030
N-hydroxy-4-[[2-methyl-1-[[1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzamide
CID 118211597
N-(4-butylphenyl)-N-methyl-3-piperidin-4-ylpropanamide
CID 86814370
4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
CID 126844922
2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636354

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).