[3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate

C30H34N2O3S — CID 10207335

IUPAC[3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate
SMILESCN1CCC(c2cn(CCCCc3ccccc3)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C30H34N2O3S/c1-31-20-17-25(18-21-31)29-23-32(19-9-8-12-24-10-4-2-5-11-24)30-16-15-26(22-28(29)30)35-36(33,34)27-13-6-3-7-14-27/h2-7,10-11,13-16,22-23,25H,8-9,12,17-21H2,1H3
InChIKeyZWNRADRHWRNYME-UHFFFAOYSA-N
MW502.68 g/mol
LogP6.24
Rot. Bonds9

About [3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate

[3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate (PubChem CID 10207335) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is [3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate
PubChem CID10207335
Molecular FormulaC30H34N2O3S
Molecular Weight502.68 g/mol
Exact Mass502.23
IUPAC Name[3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate
SMILESCN1CCC(c2cn(CCCCc3ccccc3)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C30H34N2O3S/c1-31-20-17-25(18-21-31)29-23-32(19-9-8-12-24-10-4-2-5-11-24)30-16-15-26(22-28(29)30)35-36(33,34)27-13-6-3-7-14-27/h2-7,10-11,13-16,22-23,25H,8-9,12,17-21H2,1H3
InChIKeyZWNRADRHWRNYME-UHFFFAOYSA-N
XLogP6.24
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 56.24
H-Bond Donors ≤ 50
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'}

Analyze [3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate?
The IUPAC name of [3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate (CID 10207335) is [3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate.
What is the SMILES notation for [3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate?
The canonical SMILES for [3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate is CN1CCC(c2cn(CCCCc3ccccc3)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1.
What is the InChIKey of [3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate?
The InChIKey is ZWNRADRHWRNYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-31-20-17-25(18-21-31)29-23-32(19-9-8-12-24-10-4-2-5-11-24)30-16-15-26(22-28(29)30)35-36(33,34)27-13-6-3-7-14-27/h2-7,10-11,13-16,22-23,25H,8-9,12,17-21H2,1H3.
What are the key properties of [3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate?
[3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate has a molecular weight of 502.68 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate is sourced from PubChem (CID 10207335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).