4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline

C25H25N3O2S — CID 10274389

IUPAC4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)n2cc(C3CCN(Cc4ccccc4)C3)c3ccccc32)cc1
InChIInChI=1S/C25H25N3O2S/c26-21-10-12-22(13-11-21)31(29,30)28-18-24(23-8-4-5-9-25(23)28)20-14-15-27(17-20)16-19-6-2-1-3-7-19/h1-13,18,20H,14-17,26H2
InChIKeyWABXECNSEHBCHO-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.45
Rot. Bonds5

About 4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline

4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline (PubChem CID 10274389) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline
PubChem CID10274389
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)n2cc(C3CCN(Cc4ccccc4)C3)c3ccccc32)cc1
InChIInChI=1S/C25H25N3O2S/c26-21-10-12-22(13-11-21)31(29,30)28-18-24(23-8-4-5-9-25(23)28)20-14-15-27(17-20)16-19-6-2-1-3-7-19/h1-13,18,20H,14-17,26H2
InChIKeyWABXECNSEHBCHO-UHFFFAOYSA-N
XLogP4.45
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline?
The IUPAC name of 4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline (CID 10274389) is 4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline?
The canonical SMILES for 4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline is Nc1ccc(S(=O)(=O)n2cc(C3CCN(Cc4ccccc4)C3)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline?
The InChIKey is WABXECNSEHBCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c26-21-10-12-22(13-11-21)31(29,30)28-18-24(23-8-4-5-9-25(23)28)20-14-15-27(17-20)16-19-6-2-1-3-7-19/h1-13,18,20H,14-17,26H2.
What are the key properties of 4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline?
4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline has a molecular weight of 431.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline is sourced from PubChem (CID 10274389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).