1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole

C25H27FN4O2S — CID 20932577

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole
SMILESCc1c(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C25H27FN4O2S/c1-18-25(20-11-13-29(14-12-20)33(31,32)24-16-28(2)17-27-24)22-5-3-4-6-23(22)30(18)15-19-7-9-21(26)10-8-19/h3-10,16-17,20H,11-15H2,1-2H3
InChIKeyOHVVZIJQFHFDSL-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.44
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole

1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole (PubChem CID 20932577) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole
PubChem CID20932577
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole
SMILESCc1c(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C25H27FN4O2S/c1-18-25(20-11-13-29(14-12-20)33(31,32)24-16-28(2)17-27-24)22-5-3-4-6-23(22)30(18)15-19-7-9-21(26)10-8-19/h3-10,16-17,20H,11-15H2,1-2H3
InChIKeyOHVVZIJQFHFDSL-UHFFFAOYSA-N
XLogP4.44
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.44
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 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole (CID 20932577) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole is Cc1c(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c2ccccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole?
The InChIKey is OHVVZIJQFHFDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-18-25(20-11-13-29(14-12-20)33(31,32)24-16-28(2)17-27-24)22-5-3-4-6-23(22)30(18)15-19-7-9-21(26)10-8-19/h3-10,16-17,20H,11-15H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole has a molecular weight of 466.58 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]indole is sourced from PubChem (CID 20932577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).