5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione

C22H24N2O6S — CID 11510566

IUPAC5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C22H24N2O6S/c1-29-14-16-4-3-11-24(16)31(27,28)18-9-10-20-19(12-18)21(25)22(26)23(20)13-15-5-7-17(30-2)8-6-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyCBWLTWDVCXFXAG-INIZCTEOSA-N
MW444.51 g/mol
LogP2.22
Rot. Bonds7

About 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione

5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione (PubChem CID 11510566) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione
PubChem CID11510566
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C22H24N2O6S/c1-29-14-16-4-3-11-24(16)31(27,28)18-9-10-20-19(12-18)21(25)22(26)23(20)13-15-5-7-17(30-2)8-6-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyCBWLTWDVCXFXAG-INIZCTEOSA-N
XLogP2.22
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.22
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)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 9821545
(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
Isatin Sulfonamide 33
CID 9913141
(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 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione?
The IUPAC name of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione (CID 11510566) is 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione.
What is the SMILES notation for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione?
The canonical SMILES for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione is COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione?
The InChIKey is CBWLTWDVCXFXAG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-29-14-16-4-3-11-24(16)31(27,28)18-9-10-20-19(12-18)21(25)22(26)23(20)13-15-5-7-17(30-2)8-6-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione?
5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione has a molecular weight of 444.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-methoxyphenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 11510566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).