3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride

C22H27ClN2S — CID 19936613

IUPAC3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride
SMILESCc1ccc2[nH]c(C)c(SC3CCN(Cc4ccccc4)CC3)c2c1.Cl
InChIInChI=1S/C22H26N2S.ClH/c1-16-8-9-21-20(14-16)22(17(2)23-21)25-19-10-12-24(13-11-19)15-18-6-4-3-5-7-18;/h3-9,14,19,23H,10-13,15H2,1-2H3;1H
InChIKeyFAFHLIOKWNLAFS-UHFFFAOYSA-N
MW386.99 g/mol
LogP5.96
Rot. Bonds4

About 3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride

3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride (PubChem CID 19936613) has the molecular formula C22H27ClN2S and a molecular weight of 386.99 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride
PubChem CID19936613
Molecular FormulaC22H27ClN2S
Molecular Weight386.99 g/mol
Exact Mass386.16
IUPAC Name3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride
SMILESCc1ccc2[nH]c(C)c(SC3CCN(Cc4ccccc4)CC3)c2c1.Cl
InChIInChI=1S/C22H26N2S.ClH/c1-16-8-9-21-20(14-16)22(17(2)23-21)25-19-10-12-24(13-11-19)15-18-6-4-3-5-7-18;/h3-9,14,19,23H,10-13,15H2,1-2H3;1H
InChIKeyFAFHLIOKWNLAFS-UHFFFAOYSA-N
XLogP5.96
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.99
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole
CID 15229270
2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
CID 155524557
1-benzyl-4-(2,5-dimethylphenyl)piperidine
CID 130137270
N-(1-benzylpiperidin-4-yl)-2,3-dimethyl-1H-indol-7-amine
CID 68812331
N-(1-benzylpiperidin-4-yl)-6-methylquinazolin-4-amine
CID 162366578
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
(1R)-1-(2,5-dimethyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 92736497
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 46986278
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(5-methyl-1H-indol-3-yl)acetamide
CID 143148058
(4-benzylpiperazin-1-yl)-(5-methyl-1H-indol-3-yl)methanone
CID 67585696
N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028199
1-(1-benzylpiperidin-4-yl)-6-methylquinolin-2-one;hydrochloride
CID 19030841

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride (CID 19936613) is 3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride is Cc1ccc2[nH]c(C)c(SC3CCN(Cc4ccccc4)CC3)c2c1.Cl.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride?
The InChIKey is FAFHLIOKWNLAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S.ClH/c1-16-8-9-21-20(14-16)22(17(2)23-21)25-19-10-12-24(13-11-19)15-18-6-4-3-5-7-18;/h3-9,14,19,23H,10-13,15H2,1-2H3;1H.
What are the key properties of 3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride?
3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride has a molecular weight of 386.99 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)sulfanyl-2,5-dimethyl-1H-indole;hydrochloride is sourced from PubChem (CID 19936613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).