[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate

C28H30N2O3S2 — CID 88606997

IUPAC[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc2[nH]cc(CSCCN3CCC(c4ccccc4)CC3)c2c1)c1ccccc1
InChIInChI=1S/C28H30N2O3S2/c31-35(32,26-9-5-2-6-10-26)33-25-11-12-28-27(19-25)24(20-29-28)21-34-18-17-30-15-13-23(14-16-30)22-7-3-1-4-8-22/h1-12,19-20,23,29H,13-18,21H2
InChIKeyREBSEHXLAKQBTR-UHFFFAOYSA-N
MW506.69 g/mol
LogP6.05
Rot. Bonds9

About [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate

[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate (PubChem CID 88606997) has the molecular formula C28H30N2O3S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate
PubChem CID88606997
Molecular FormulaC28H30N2O3S2
Molecular Weight506.69 g/mol
Exact Mass506.17
IUPAC Name[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc2[nH]cc(CSCCN3CCC(c4ccccc4)CC3)c2c1)c1ccccc1
InChIInChI=1S/C28H30N2O3S2/c31-35(32,26-9-5-2-6-10-26)33-25-11-12-28-27(19-25)24(20-29-28)21-34-18-17-30-15-13-23(14-16-30)22-7-3-1-4-8-22/h1-12,19-20,23,29H,13-18,21H2
InChIKeyREBSEHXLAKQBTR-UHFFFAOYSA-N
XLogP6.05
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate
CID 88607099
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate
CID 70412478
[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412080
3-[4-(4-phenylpiperidin-1-yl)butyl]-5-(trifluoromethyl)-1H-indole
CID 70542429
(3-cyclopentylphenyl) benzenesulfonate
CID 88574354
2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid
CID 70625053
3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride
CID 131720346
1-[1-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]piperidin-4-yl]imidazolidin-2-one
CID 15572651
2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol
CID 57261851
[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
CID 10182286
methane;3-[1-[(4-phenylpiperidin-1-yl)methyl]piperidin-4-yl]-1H-indole
CID 160789149
[1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate
CID 10116582

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate?
The IUPAC name of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate (CID 88606997) is [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate.
What is the SMILES notation for [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate?
The canonical SMILES for [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate is O=S(=O)(Oc1ccc2[nH]cc(CSCCN3CCC(c4ccccc4)CC3)c2c1)c1ccccc1.
What is the InChIKey of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate?
The InChIKey is REBSEHXLAKQBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S2/c31-35(32,26-9-5-2-6-10-26)33-25-11-12-28-27(19-25)24(20-29-28)21-34-18-17-30-15-13-23(14-16-30)22-7-3-1-4-8-22/h1-12,19-20,23,29H,13-18,21H2.
What are the key properties of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate?
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate has a molecular weight of 506.69 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate is sourced from PubChem (CID 88606997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).