1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

C24H25FN4O2S — CID 118678092

IUPAC1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESCC1(C)CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O2S/c1-24(2)12-17(16-29(24)32(30,31)22-6-4-21(25)5-7-22)15-28-10-9-19-11-18(3-8-23(19)28)20-13-26-27-14-20/h3-11,13-14,17H,12,15-16H2,1-2H3,(H,26,27)
InChIKeyXHCIAWKYQAHCBI-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.66
Rot. Bonds5

About 1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (PubChem CID 118678092) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
PubChem CID118678092
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESCC1(C)CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O2S/c1-24(2)12-17(16-29(24)32(30,31)22-6-4-21(25)5-7-22)15-28-10-9-19-11-18(3-8-23(19)28)20-13-26-27-14-20/h3-11,13-14,17H,12,15-16H2,1-2H3,(H,26,27)
InChIKeyXHCIAWKYQAHCBI-UHFFFAOYSA-N
XLogP4.66
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The IUPAC name of 1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (CID 118678092) is 1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is CC1(C)CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The InChIKey is XHCIAWKYQAHCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-24(2)12-17(16-29(24)32(30,31)22-6-4-21(25)5-7-22)15-28-10-9-19-11-18(3-8-23(19)28)20-13-26-27-14-20/h3-11,13-14,17H,12,15-16H2,1-2H3,(H,26,27).
What are the key properties of 1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole has a molecular weight of 452.56 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 118678092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).