1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole

C28H28ClFN2O3S — CID 46323068

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3c(C)n(Cc4c(F)cccc4Cl)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H28ClFN2O3S/c1-19-28(20-14-16-31(17-15-20)36(33,34)22-12-10-21(35-2)11-13-22)23-6-3-4-9-27(23)32(19)18-24-25(29)7-5-8-26(24)30/h3-13,20H,14-18H2,1-2H3
InChIKeyITJHGXMGVWYRDM-UHFFFAOYSA-N
MW527.06 g/mol
LogP6.37
Rot. Bonds6

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole

1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole (PubChem CID 46323068) has the molecular formula C28H28ClFN2O3S and a molecular weight of 527.06 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole
PubChem CID46323068
Molecular FormulaC28H28ClFN2O3S
Molecular Weight527.06 g/mol
Exact Mass526.15
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3c(C)n(Cc4c(F)cccc4Cl)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H28ClFN2O3S/c1-19-28(20-14-16-31(17-15-20)36(33,34)22-12-10-21(35-2)11-13-22)23-6-3-4-9-27(23)32(19)18-24-25(29)7-5-8-26(24)30/h3-13,20H,14-18H2,1-2H3
InChIKeyITJHGXMGVWYRDM-UHFFFAOYSA-N
XLogP6.37
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.06
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole (CID 46323068) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole is COc1ccc(S(=O)(=O)N2CCC(c3c(C)n(Cc4c(F)cccc4Cl)c4ccccc34)CC2)cc1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole?
The InChIKey is ITJHGXMGVWYRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O3S/c1-19-28(20-14-16-31(17-15-20)36(33,34)22-12-10-21(35-2)11-13-22)23-6-3-4-9-27(23)32(19)18-24-25(29)7-5-8-26(24)30/h3-13,20H,14-18H2,1-2H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole?
1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole has a molecular weight of 527.06 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindole is sourced from PubChem (CID 46323068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).