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

C19H19N3O5S — CID 11647018

IUPAC1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)ccc21
InChIInChI=1S/C19H19N3O5S/c1-21-17-7-6-15(10-16(17)18(23)19(21)24)28(25,26)22-9-3-4-13(22)12-27-14-5-2-8-20-11-14/h2,5-8,10-11,13H,3-4,9,12H2,1H3/t13-/m0/s1
InChIKeyHLQVEUCDTUXVLS-ZDUSSCGKSA-N
MW401.44 g/mol
LogP1.47
Rot. Bonds5

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

1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11647018) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID11647018
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)ccc21
InChIInChI=1S/C19H19N3O5S/c1-21-17-7-6-15(10-16(17)18(23)19(21)24)28(25,26)22-9-3-4-13(22)12-27-14-5-2-8-20-11-14/h2,5-8,10-11,13H,3-4,9,12H2,1H3/t13-/m0/s1
InChIKeyHLQVEUCDTUXVLS-ZDUSSCGKSA-N
XLogP1.47
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.47
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-benzyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11576540
1-benzyl-5-[2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 68936208
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione
CID 22456680
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione
CID 68907020
1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11635896
1-butyl-5-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 71583080
2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile
CID 89283915
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 18672067
5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione
CID 119988962
3-[3-[2-(ethoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]pyridine
CID 171910335
methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate
CID 11699168
8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11634523

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 11647018) is 1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)ccc21.
What is the InChIKey of 1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is HLQVEUCDTUXVLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-21-17-7-6-15(10-16(17)18(23)19(21)24)28(25,26)22-9-3-4-13(22)12-27-14-5-2-8-20-11-14/h2,5-8,10-11,13H,3-4,9,12H2,1H3/t13-/m0/s1.
What are the key properties of 1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 401.44 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11647018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).