1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

C19H25FN2O6S — CID 71698800

IUPAC1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCOC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIInChI=1S/C19H25FN2O6S/c1-27-12-13-9-14(28-2)11-22(13)29(25,26)15-5-6-17-16(10-15)18(23)19(24)21(17)8-4-3-7-20/h5-6,10,13-14H,3-4,7-9,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyVYMYMLZCAIOYEX-KBPBESRZSA-N
MW428.48 g/mol
LogP1.39
Rot. Bonds9

About 1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 71698800) has the molecular formula C19H25FN2O6S and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID71698800
Molecular FormulaC19H25FN2O6S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Name1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCOC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIInChI=1S/C19H25FN2O6S/c1-27-12-13-9-14(28-2)11-22(13)29(25,26)15-5-6-17-16(10-15)18(23)19(24)21(17)8-4-3-7-20/h5-6,10,13-14H,3-4,7-9,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyVYMYMLZCAIOYEX-KBPBESRZSA-N
XLogP1.39
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 71698800) is 1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is COC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF.
What is the InChIKey of 1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is VYMYMLZCAIOYEX-KBPBESRZSA-N. The full InChI is InChI=1S/C19H25FN2O6S/c1-27-12-13-9-14(28-2)11-22(13)29(25,26)15-5-6-17-16(10-15)18(23)19(24)21(17)8-4-3-7-20/h5-6,10,13-14H,3-4,7-9,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 428.48 g/mol, XLogP of 1.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 71698800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).