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

C28H30N2O3S2 — CID 88607099

IUPAC[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate
SMILESO=S(=O)(Oc1cccc2[nH]cc(CSCCN3CCC(c4ccccc4)CC3)c12)c1ccccc1
InChIInChI=1S/C28H30N2O3S2/c31-35(32,25-10-5-2-6-11-25)33-27-13-7-12-26-28(27)24(20-29-26)21-34-19-18-30-16-14-23(15-17-30)22-8-3-1-4-9-22/h1-13,20,23,29H,14-19,21H2
InChIKeyMMCLBUKUFWBOKX-UHFFFAOYSA-N
MW506.69 g/mol
LogP6.05
Rot. Bonds9

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

[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate (PubChem CID 88607099) 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-4-yl] benzenesulfonate.

Molecular Properties

Compound Name[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate
PubChem CID88607099
Molecular FormulaC28H30N2O3S2
Molecular Weight506.69 g/mol
Exact Mass506.17
IUPAC Name[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate
SMILESO=S(=O)(Oc1cccc2[nH]cc(CSCCN3CCC(c4ccccc4)CC3)c12)c1ccccc1
InChIInChI=1S/C28H30N2O3S2/c31-35(32,25-10-5-2-6-11-25)33-27-13-7-12-26-28(27)24(20-29-26)21-34-19-18-30-16-14-23(15-17-30)22-8-3-1-4-9-22/h1-13,20,23,29H,14-19,21H2
InChIKeyMMCLBUKUFWBOKX-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-5-yl] benzenesulfonate
CID 88606997
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate
CID 70412478
[7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
CID 70412557
[3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate
CID 163399467
2-[4-(4-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 141141562
[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412080
bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate
CID 170759995
1-(2-chloroethyl)-4-phenylpiperidine
CID 13195407
methane;3-[1-[(4-phenylpiperidin-1-yl)methyl]piperidin-4-yl]-1H-indole
CID 160789149
4,7-dimethyl-3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indole
CID 70545083
4-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 170305481
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate?
The IUPAC name of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate (CID 88607099) is [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate.
What is the SMILES notation for [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate?
The canonical SMILES for [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate is O=S(=O)(Oc1cccc2[nH]cc(CSCCN3CCC(c4ccccc4)CC3)c12)c1ccccc1.
What is the InChIKey of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate?
The InChIKey is MMCLBUKUFWBOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S2/c31-35(32,25-10-5-2-6-11-25)33-27-13-7-12-26-28(27)24(20-29-26)21-34-19-18-30-16-14-23(15-17-30)22-8-3-1-4-9-22/h1-13,20,23,29H,14-19,21H2.
What are the key properties of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate?
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-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-4-yl] benzenesulfonate is sourced from PubChem (CID 88607099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).