1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

C20H28N2O5S — CID 71582975

IUPAC1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCCC3CCCOC)ccc21
InChIInChI=1S/C20H28N2O5S/c1-3-4-11-21-18-10-9-16(14-17(18)19(23)20(21)24)28(25,26)22-12-5-7-15(22)8-6-13-27-2/h9-10,14-15H,3-8,11-13H2,1-2H3
InChIKeyVOOBNDVVTJIXRQ-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.60
Rot. Bonds9

About 1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 71582975) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID71582975
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCCC3CCCOC)ccc21
InChIInChI=1S/C20H28N2O5S/c1-3-4-11-21-18-10-9-16(14-17(18)19(23)20(21)24)28(25,26)22-12-5-7-15(22)8-6-13-27-2/h9-10,14-15H,3-8,11-13H2,1-2H3
InChIKeyVOOBNDVVTJIXRQ-UHFFFAOYSA-N
XLogP2.60
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 71583080
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione
CID 22456680
1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 71698800
1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11678833
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11647018
7-fluoro-1-(3-fluoropropyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 118723331
1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11635896
5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione
CID 119988962
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione
CID 68907020
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
1-benzyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11576540

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 71582975) is 1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCCC3CCCOC)ccc21.
What is the InChIKey of 1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is VOOBNDVVTJIXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-3-4-11-21-18-10-9-16(14-17(18)19(23)20(21)24)28(25,26)22-12-5-7-15(22)8-6-13-27-2/h9-10,14-15H,3-8,11-13H2,1-2H3.
What are the key properties of 1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 408.52 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 71582975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).