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

C20H20N2O5S — CID 5288850

IUPAC1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIInChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
InChIKeyPFAYCUAUBOGVDX-AWEZNQCLSA-N
MW400.46 g/mol
LogP2.08
Rot. Bonds5

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

1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 5288850) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID5288850
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIInChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
InChIKeyPFAYCUAUBOGVDX-AWEZNQCLSA-N
XLogP2.08
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione with MolForge

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Related Compounds

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
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-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 5288850) is 1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21.
What is the InChIKey of 1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is PFAYCUAUBOGVDX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1.
What are the key properties of 1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 400.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 5288850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).