1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one

C27H25FN2O3S — CID 159397599

IUPAC1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc3[nH]ccc3c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN2O3S/c28-23-8-10-24(11-9-23)34(32,33)30-16-2-5-26(30)27(31)13-6-19-3-1-4-20(17-19)21-7-12-25-22(18-21)14-15-29-25/h1,3-4,7-12,14-15,17-18,26,29H,2,5-6,13,16H2/t26-/m0/s1
InChIKeyLMXWXGYYOIVWPM-SANMLTNESA-N
MW476.57 g/mol
LogP5.33
Rot. Bonds7

About 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one (PubChem CID 159397599) has the molecular formula C27H25FN2O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one
PubChem CID159397599
Molecular FormulaC27H25FN2O3S
Molecular Weight476.57 g/mol
Exact Mass476.16
IUPAC Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc3[nH]ccc3c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN2O3S/c28-23-8-10-24(11-9-23)34(32,33)30-16-2-5-26(30)27(31)13-6-19-3-1-4-20(17-19)21-7-12-25-22(18-21)14-15-29-25/h1,3-4,7-12,14-15,17-18,26,29H,2,5-6,13,16H2/t26-/m0/s1
InChIKeyLMXWXGYYOIVWPM-SANMLTNESA-N
XLogP5.33
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
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1-(4-fluorophenyl)sulfonyl-N-[[3-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
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1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one
CID 161328601
3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 159033064
3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one
CID 147948538
3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 159480886

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one (CID 159397599) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one is O=C(CCc1cccc(-c2ccc3[nH]ccc3c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one?
The InChIKey is LMXWXGYYOIVWPM-SANMLTNESA-N. The full InChI is InChI=1S/C27H25FN2O3S/c28-23-8-10-24(11-9-23)34(32,33)30-16-2-5-26(30)27(31)13-6-19-3-1-4-20(17-19)21-7-12-25-22(18-21)14-15-29-25/h1,3-4,7-12,14-15,17-18,26,29H,2,5-6,13,16H2/t26-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one?
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one has a molecular weight of 476.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one is sourced from PubChem (CID 159397599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).