3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole

C25H23BrN2O2S — CID 10141477

IUPAC3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole
SMILESO=S(=O)(c1ccccc1Br)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C25H23BrN2O2S/c26-23-11-5-7-13-25(23)31(29,30)28-18-22(21-10-4-6-12-24(21)28)20-14-15-27(17-20)16-19-8-2-1-3-9-19/h1-13,18,20H,14-17H2
InChIKeyAZXATNGYDIGGJK-UHFFFAOYSA-N
MW495.44 g/mol
LogP5.63
Rot. Bonds5

About 3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole

3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole (PubChem CID 10141477) has the molecular formula C25H23BrN2O2S and a molecular weight of 495.44 g/mol. Its IUPAC name is 3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole.

Molecular Properties

Compound Name3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole
PubChem CID10141477
Molecular FormulaC25H23BrN2O2S
Molecular Weight495.44 g/mol
Exact Mass494.07
IUPAC Name3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole
SMILESO=S(=O)(c1ccccc1Br)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C25H23BrN2O2S/c26-23-11-5-7-13-25(23)31(29,30)28-18-22(21-10-4-6-12-24(21)28)20-14-15-27(17-20)16-19-8-2-1-3-9-19/h1-13,18,20H,14-17H2
InChIKeyAZXATNGYDIGGJK-UHFFFAOYSA-N
XLogP5.63
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole?
The IUPAC name of 3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole (CID 10141477) is 3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole.
What is the SMILES notation for 3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole?
The canonical SMILES for 3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole is O=S(=O)(c1ccccc1Br)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21.
What is the InChIKey of 3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole?
The InChIKey is AZXATNGYDIGGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O2S/c26-23-11-5-7-13-25(23)31(29,30)28-18-22(21-10-4-6-12-24(21)28)20-14-15-27(17-20)16-19-8-2-1-3-9-19/h1-13,18,20H,14-17H2.
What are the key properties of 3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole?
3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole has a molecular weight of 495.44 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrrolidin-3-yl)-1-(2-bromophenyl)sulfonylindole is sourced from PubChem (CID 10141477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).