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

C27H26N2O5S2 — CID 11519268

IUPAC1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H26N2O5S2/c1-35-22-11-9-19(10-12-22)17-28-25-14-13-23(16-24(25)26(30)27(28)31)36(32,33)29-15-5-6-20(29)18-34-21-7-3-2-4-8-21/h2-4,7-14,16,20H,5-6,15,17-18H2,1H3/t20-/m0/s1
InChIKeyZJPAUGHACIPCFI-FQEVSTJZSA-N
MW522.65 g/mol
LogP4.37
Rot. Bonds8

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

1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11519268) has the molecular formula C27H26N2O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID11519268
Molecular FormulaC27H26N2O5S2
Molecular Weight522.65 g/mol
Exact Mass522.13
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H26N2O5S2/c1-35-22-11-9-19(10-12-22)17-28-25-14-13-23(16-24(25)26(30)27(28)31)36(32,33)29-15-5-6-20(29)18-34-21-7-3-2-4-8-21/h2-4,7-14,16,20H,5-6,15,17-18H2,1H3/t20-/m0/s1
InChIKeyZJPAUGHACIPCFI-FQEVSTJZSA-N
XLogP4.37
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.37
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-fluoroethoxy)benzyl)-5-(2-(phenoxymethyl)pyrrolidin-1-ylsulfonyl)indoline-2,3-dione
CID 11533935
(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
(S)-1-benzyl-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11496333
Pyrimidoindolone, 25f
CID 11496899
(S)-1-(4-methylthiobenzyl)-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11497112

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 11519268) is 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is ZJPAUGHACIPCFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26N2O5S2/c1-35-22-11-9-19(10-12-22)17-28-25-14-13-23(16-24(25)26(30)27(28)31)36(32,33)29-15-5-6-20(29)18-34-21-7-3-2-4-8-21/h2-4,7-14,16,20H,5-6,15,17-18H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 522.65 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11519268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).