3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole

C26H27ClN2O3S2 — CID 20932797

IUPAC3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
SMILESCOc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)c3ccccc32)c1
InChIInChI=1S/C26H27ClN2O3S2/c1-18-26(20-12-14-28(15-13-20)34(30,31)25-11-10-24(27)33-25)22-8-3-4-9-23(22)29(18)17-19-6-5-7-21(16-19)32-2/h3-11,16,20H,12-15,17H2,1-2H3
InChIKeyLGZJJPXYAGPHMW-UHFFFAOYSA-N
MW515.10 g/mol
LogP6.29
Rot. Bonds6

About 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole

3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole (PubChem CID 20932797) has the molecular formula C26H27ClN2O3S2 and a molecular weight of 515.10 g/mol. Its IUPAC name is 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole.

Molecular Properties

Compound Name3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
PubChem CID20932797
Molecular FormulaC26H27ClN2O3S2
Molecular Weight515.10 g/mol
Exact Mass514.12
IUPAC Name3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
SMILESCOc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)c3ccccc32)c1
InChIInChI=1S/C26H27ClN2O3S2/c1-18-26(20-12-14-28(15-13-20)34(30,31)25-11-10-24(27)33-25)22-8-3-4-9-23(22)29(18)17-19-6-5-7-21(16-19)32-2/h3-11,16,20H,12-15,17H2,1-2H3
InChIKeyLGZJJPXYAGPHMW-UHFFFAOYSA-N
XLogP6.29
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The IUPAC name of 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole (CID 20932797) is 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole.
What is the SMILES notation for 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The canonical SMILES for 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole is COc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)c3ccccc32)c1.
What is the InChIKey of 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The InChIKey is LGZJJPXYAGPHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3S2/c1-18-26(20-12-14-28(15-13-20)34(30,31)25-11-10-24(27)33-25)22-8-3-4-9-23(22)29(18)17-19-6-5-7-21(16-19)32-2/h3-11,16,20H,12-15,17H2,1-2H3.
What are the key properties of 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole has a molecular weight of 515.10 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole is sourced from PubChem (CID 20932797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).