1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole

C27H31FN4O2S — CID 20932596

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C27H31FN4O2S/c1-18-27(20(3)30(4)29-18)35(33,34)31-15-13-22(14-16-31)26-19(2)32(25-8-6-5-7-24(25)26)17-21-9-11-23(28)12-10-21/h5-12,22H,13-17H2,1-4H3
InChIKeyGQNJSNMVFCISJP-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.06
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole

1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole (PubChem CID 20932596) has the molecular formula C27H31FN4O2S and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole
PubChem CID20932596
Molecular FormulaC27H31FN4O2S
Molecular Weight494.64 g/mol
Exact Mass494.22
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C27H31FN4O2S/c1-18-27(20(3)30(4)29-18)35(33,34)31-15-13-22(14-16-31)26-19(2)32(25-8-6-5-7-24(25)26)17-21-9-11-23(28)12-10-21/h5-12,22H,13-17H2,1-4H3
InChIKeyGQNJSNMVFCISJP-UHFFFAOYSA-N
XLogP5.06
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.06
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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Related Compounds

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CID 6622557
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole (CID 20932596) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole?
The InChIKey is GQNJSNMVFCISJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2S/c1-18-27(20(3)30(4)29-18)35(33,34)31-15-13-22(14-16-31)26-19(2)32(25-8-6-5-7-24(25)26)17-21-9-11-23(28)12-10-21/h5-12,22H,13-17H2,1-4H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole has a molecular weight of 494.64 g/mol, XLogP of 5.06, 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-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole is sourced from PubChem (CID 20932596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).