7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

C18H22BrFN2O5S — CID 118723324

IUPAC7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCF
InChIInChI=1S/C18H22BrFN2O5S/c1-27-11-12-5-4-8-22(12)28(25,26)13-9-14-16(15(19)10-13)21(7-3-2-6-20)18(24)17(14)23/h9-10,12H,2-8,11H2,1H3/t12-/m0/s1
InChIKeyLHHQIZSDNGIYTJ-LBPRGKRZSA-N
MW477.35 g/mol
LogP2.53
Rot. Bonds8

About 7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 118723324) has the molecular formula C18H22BrFN2O5S and a molecular weight of 477.35 g/mol. Its IUPAC name is 7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID118723324
Molecular FormulaC18H22BrFN2O5S
Molecular Weight477.35 g/mol
Exact Mass476.04
IUPAC Name7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCF
InChIInChI=1S/C18H22BrFN2O5S/c1-27-11-12-5-4-8-22(12)28(25,26)13-9-14-16(15(19)10-13)21(7-3-2-6-20)18(24)17(14)23/h9-10,12H,2-8,11H2,1H3/t12-/m0/s1
InChIKeyLHHQIZSDNGIYTJ-LBPRGKRZSA-N
XLogP2.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 52.53
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

7-fluoro-1-(3-fluoropropyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 118723331
1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 71698800
1-butyl-5-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 71583080
1-butyl-5-[2-(3-methoxypropyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 71582975
1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020
2-(methoxymethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 110869990
6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 46966853
3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one
CID 70342438
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622
1-(2,4-difluoro-5-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 75425163
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione
CID 22456680

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 118723324) is 7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCF.
What is the InChIKey of 7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is LHHQIZSDNGIYTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22BrFN2O5S/c1-27-11-12-5-4-8-22(12)28(25,26)13-9-14-16(15(19)10-13)21(7-3-2-6-20)18(24)17(14)23/h9-10,12H,2-8,11H2,1H3/t12-/m0/s1.
What are the key properties of 7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 477.35 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-fluorobutyl)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 118723324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).