1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

C25H22FN3O5S — CID 11584106

IUPAC1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIInChI=1S/C25H22FN3O5S/c26-23-13-17(10-11-27-23)15-28-22-9-8-20(14-21(22)24(30)25(28)31)35(32,33)29-12-4-5-18(29)16-34-19-6-2-1-3-7-19/h1-3,6-11,13-14,18H,4-5,12,15-16H2/t18-/m0/s1
InChIKeyYDTJDBMJRVDMKU-SFHVURJKSA-N
MW495.53 g/mol
LogP3.18
Rot. Bonds7

About 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11584106) has the molecular formula C25H22FN3O5S and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID11584106
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Name1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIInChI=1S/C25H22FN3O5S/c26-23-13-17(10-11-27-23)15-28-22-9-8-20(14-21(22)24(30)25(28)31)35(32,33)29-12-4-5-18(29)16-34-19-6-2-1-3-7-19/h1-3,6-11,13-14,18H,4-5,12,15-16H2/t18-/m0/s1
InChIKeyYDTJDBMJRVDMKU-SFHVURJKSA-N
XLogP3.18
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 11584106) is 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21.
What is the InChIKey of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is YDTJDBMJRVDMKU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22FN3O5S/c26-23-13-17(10-11-27-23)15-28-22-9-8-20(14-21(22)24(30)25(28)31)35(32,33)29-12-4-5-18(29)16-34-19-6-2-1-3-7-19/h1-3,6-11,13-14,18H,4-5,12,15-16H2/t18-/m0/s1.
What are the key properties of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 495.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11584106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).