3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol

C28H30N2O4S — CID 141141069

IUPAC3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol
SMILESO=S(=O)(CCCOc1cccc(O)c1)N1CCC(c2c[nH]c3ccc(-c4ccccc4)cc23)CC1
InChIInChI=1S/C28H30N2O4S/c31-24-8-4-9-25(19-24)34-16-5-17-35(32,33)30-14-12-22(13-15-30)27-20-29-28-11-10-23(18-26(27)28)21-6-2-1-3-7-21/h1-4,6-11,18-20,22,29,31H,5,12-17H2
InChIKeyBBVJSFRPKGCNKH-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.52
Rot. Bonds8

About 3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol

3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol (PubChem CID 141141069) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol.

Molecular Properties

Compound Name3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol
PubChem CID141141069
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol
SMILESO=S(=O)(CCCOc1cccc(O)c1)N1CCC(c2c[nH]c3ccc(-c4ccccc4)cc23)CC1
InChIInChI=1S/C28H30N2O4S/c31-24-8-4-9-25(19-24)34-16-5-17-35(32,33)30-14-12-22(13-15-30)27-20-29-28-11-10-23(18-26(27)28)21-6-2-1-3-7-21/h1-4,6-11,18-20,22,29,31H,5,12-17H2
InChIKeyBBVJSFRPKGCNKH-UHFFFAOYSA-N
XLogP5.52
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole
CID 141141054
3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 68791641
1-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropyl]piperidin-4-ol
CID 141141048
5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole
CID 141141081
N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine
CID 141141031
4-[3-[4-(5-thiophen-2-yl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropyl]morpholine
CID 141141032
3-(1-butylsulfonylpiperidin-4-yl)-1H-indole
CID 84562582
N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]pentanamide
CID 141164185
N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide
CID 141164206
N-ethyl-N-[[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]ethanamine
CID 141164179
N-[[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]cyclobutanamine
CID 141164136
5-(3-ethylphenyl)-3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 59003287

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol?
The IUPAC name of 3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol (CID 141141069) is 3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol.
What is the SMILES notation for 3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol?
The canonical SMILES for 3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol is O=S(=O)(CCCOc1cccc(O)c1)N1CCC(c2c[nH]c3ccc(-c4ccccc4)cc23)CC1.
What is the InChIKey of 3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol?
The InChIKey is BBVJSFRPKGCNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c31-24-8-4-9-25(19-24)34-16-5-17-35(32,33)30-14-12-22(13-15-30)27-20-29-28-11-10-23(18-26(27)28)21-6-2-1-3-7-21/h1-4,6-11,18-20,22,29,31H,5,12-17H2.
What are the key properties of 3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol?
3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol has a molecular weight of 490.63 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol is sourced from PubChem (CID 141141069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).