3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole

C23H21BrN2O2S2 — CID 10117854

IUPAC3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole
SMILESO=S(=O)(c1ccc(Br)s1)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C23H21BrN2O2S2/c24-22-10-11-23(29-22)30(27,28)26-16-20(19-8-4-5-9-21(19)26)18-12-13-25(15-18)14-17-6-2-1-3-7-17/h1-11,16,18H,12-15H2
InChIKeyZHYYDISGIDQJTN-UHFFFAOYSA-N
MW501.47 g/mol
LogP5.69
Rot. Bonds5

About 3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole

3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole (PubChem CID 10117854) has the molecular formula C23H21BrN2O2S2 and a molecular weight of 501.47 g/mol. Its IUPAC name is 3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole.

Molecular Properties

Compound Name3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole
PubChem CID10117854
Molecular FormulaC23H21BrN2O2S2
Molecular Weight501.47 g/mol
Exact Mass500.02
IUPAC Name3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole
SMILESO=S(=O)(c1ccc(Br)s1)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C23H21BrN2O2S2/c24-22-10-11-23(29-22)30(27,28)26-16-20(19-8-4-5-9-21(19)26)18-12-13-25(15-18)14-17-6-2-1-3-7-17/h1-11,16,18H,12-15H2
InChIKeyZHYYDISGIDQJTN-UHFFFAOYSA-N
XLogP5.69
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole?
The IUPAC name of 3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole (CID 10117854) is 3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole.
What is the SMILES notation for 3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole?
The canonical SMILES for 3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole is O=S(=O)(c1ccc(Br)s1)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21.
What is the InChIKey of 3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole?
The InChIKey is ZHYYDISGIDQJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2S2/c24-22-10-11-23(29-22)30(27,28)26-16-20(19-8-4-5-9-21(19)26)18-12-13-25(15-18)14-17-6-2-1-3-7-17/h1-11,16,18H,12-15H2.
What are the key properties of 3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole?
3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole has a molecular weight of 501.47 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrrolidin-3-yl)-1-(5-bromothiophen-2-yl)sulfonylindole is sourced from PubChem (CID 10117854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).