benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

C23H26BrN3O4S — CID 11038630

IUPACbenzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)Cc1cc(Br)c2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C23H26BrN3O4S/c1-25-32(29,30)15-17-10-20-18(13-26-22(20)21(24)11-17)12-19-8-5-9-27(19)23(28)31-14-16-6-3-2-4-7-16/h2-4,6-7,10-11,13,19,25-26H,5,8-9,12,14-15H2,1H3/t19-/m1/s1
InChIKeyMAZUCFOZCKHRIB-LJQANCHMSA-N
MW520.45 g/mol
LogP4.32
Rot. Bonds7

About benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 11038630) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID11038630
Molecular FormulaC23H26BrN3O4S
Molecular Weight520.45 g/mol
Exact Mass519.08
IUPAC Namebenzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)Cc1cc(Br)c2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C23H26BrN3O4S/c1-25-32(29,30)15-17-10-20-18(13-26-22(20)21(24)11-17)12-19-8-5-9-27(19)23(28)31-14-16-6-3-2-4-7-16/h2-4,6-7,10-11,13,19,25-26H,5,8-9,12,14-15H2,1H3/t19-/m1/s1
InChIKeyMAZUCFOZCKHRIB-LJQANCHMSA-N
XLogP4.32
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 11038630) is benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is CNS(=O)(=O)Cc1cc(Br)c2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1.
What is the InChIKey of benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MAZUCFOZCKHRIB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-25-32(29,30)15-17-10-20-18(13-26-22(20)21(24)11-17)12-19-8-5-9-27(19)23(28)31-14-16-6-3-2-4-7-16/h2-4,6-7,10-11,13,19,25-26H,5,8-9,12,14-15H2,1H3/t19-/m1/s1.
What are the key properties of benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 520.45 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11038630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).