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

C28H27FN2O6S — CID 11533935

IUPAC1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIInChI=1S/C28H27FN2O6S/c29-14-16-36-23-10-8-20(9-11-23)18-30-26-13-12-24(17-25(26)27(32)28(30)33)38(34,35)31-15-4-5-21(31)19-37-22-6-2-1-3-7-22/h1-3,6-13,17,21H,4-5,14-16,18-19H2/t21-/m0/s1
InChIKeyJVKBLHAUEXSZHN-NRFANRHFSA-N
MW538.60 g/mol
LogP4.00
Rot. Bonds10

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

1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11533935) has the molecular formula C28H27FN2O6S and a molecular weight of 538.60 g/mol. Its IUPAC name is 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID11533935
Molecular FormulaC28H27FN2O6S
Molecular Weight538.60 g/mol
Exact Mass538.16
IUPAC Name1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIInChI=1S/C28H27FN2O6S/c29-14-16-36-23-10-8-20(9-11-23)18-30-26-13-12-24(17-25(26)27(32)28(30)33)38(34,35)31-15-4-5-21(31)19-37-22-6-2-1-3-7-22/h1-3,6-13,17,21H,4-5,14-16,18-19H2/t21-/m0/s1
InChIKeyJVKBLHAUEXSZHN-NRFANRHFSA-N
XLogP4.00
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 5288850
Isatin Sulfonamide 34
CID 9847835
(S)-1-(4-methoxybenzyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 9914167
(S)-1-(4-(2-(4-methylphenylsulfonyloxy)ethoxy)benzyl)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]isatin
CID 11541867
Isatin Sulfonamide 32
CID 9802549
Isatin Sulfonamide 35
CID 9805997
(S)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 9821545
Isatin Sulfonamide 33
CID 9913141
Isatin Sulfonamide 37
CID 9934739
(S)-1-benzyl-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11496333
Pyrimidoindolone, 11f
CID 11496771
Pyrimidoindolone, 25f
CID 11496899

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 11533935) is 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21.
What is the InChIKey of 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is JVKBLHAUEXSZHN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27FN2O6S/c29-14-16-36-23-10-8-20(9-11-23)18-30-26-13-12-24(17-25(26)27(32)28(30)33)38(34,35)31-15-4-5-21(31)19-37-22-6-2-1-3-7-22/h1-3,6-13,17,21H,4-5,14-16,18-19H2/t21-/m0/s1.
What are the key properties of 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 538.60 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11533935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).