1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

C23H23FN4O2S — CID 118678068

IUPAC1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESC[C@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C23H23FN4O2S/c1-16-10-17(15-28(16)31(29,30)23-5-3-2-4-21(23)24)14-27-9-8-19-11-18(6-7-22(19)27)20-12-25-26-13-20/h2-9,11-13,16-17H,10,14-15H2,1H3,(H,25,26)/t16-,17-/m0/s1
InChIKeyXTEVZQREBNOBJJ-IRXDYDNUSA-N
MW438.53 g/mol
LogP4.27
Rot. Bonds5

About 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (PubChem CID 118678068) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
PubChem CID118678068
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESC[C@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C23H23FN4O2S/c1-16-10-17(15-28(16)31(29,30)23-5-3-2-4-21(23)24)14-27-9-8-19-11-18(6-7-22(19)27)20-12-25-26-13-20/h2-9,11-13,16-17H,10,14-15H2,1H3,(H,25,26)/t16-,17-/m0/s1
InChIKeyXTEVZQREBNOBJJ-IRXDYDNUSA-N
XLogP4.27
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 155424836
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CID 58258825
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CID 137116468
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CID 163518189
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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The IUPAC name of 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (CID 118678068) is 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is C[C@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The InChIKey is XTEVZQREBNOBJJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-16-10-17(15-28(16)31(29,30)23-5-3-2-4-21(23)24)14-27-9-8-19-11-18(6-7-22(19)27)20-12-25-26-13-20/h2-9,11-13,16-17H,10,14-15H2,1H3,(H,25,26)/t16-,17-/m0/s1.
What are the key properties of 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole has a molecular weight of 438.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 118678068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).