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

C25H23IN2O2S — CID 69372563

IUPAC3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole
SMILESO=S(=O)(c1ccccc1I)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C25H23IN2O2S/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
InChIKeyNPHWDFWKUCHTGH-UHFFFAOYSA-N
MW542.44 g/mol
LogP5.47
Rot. Bonds5

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

3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole (PubChem CID 69372563) has the molecular formula C25H23IN2O2S and a molecular weight of 542.44 g/mol. Its IUPAC name is 3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole.

Molecular Properties

Compound Name3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole
PubChem CID69372563
Molecular FormulaC25H23IN2O2S
Molecular Weight542.44 g/mol
Exact Mass542.05
IUPAC Name3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole
SMILESO=S(=O)(c1ccccc1I)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C25H23IN2O2S/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
InChIKeyNPHWDFWKUCHTGH-UHFFFAOYSA-N
XLogP5.47
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole
CID 141064066
1-methyl-3-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]indole
CID 166376440
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
3-[1-[(4-propylphenyl)methyl]pyrrolidin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole
CID 69367148
1-(1-benzylpyrrolidin-3-yl)-4-naphthalen-1-ylsulfonylpiperazine
CID 173116229
N-(1-benzylpyrrolidin-3-yl)naphthalene-1-sulfonamide
CID 3791981
[2-(1-benzylpyrrolidin-3-yl)phenyl]methanamine
CID 19959051
1-benzyl-3-(2,4-dichlorophenyl)pyrrolidine
CID 173052074
3-(benzenesulfonyl)-1-(1-benzylpyrrolidin-3-yl)indazole
CID 10409736
(3R)-1-benzyl-3-(bromomethyl)pyrrolidine
CID 96555493
1-benzyl-3-ethylpyrrolidine
CID 12648208
2-[(1-benzylpyrrolidin-3-yl)methylamino]pyridine-3-sulfonamide
CID 154740686

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole?
The IUPAC name of 3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole (CID 69372563) is 3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole.
What is the SMILES notation for 3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole?
The canonical SMILES for 3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole is O=S(=O)(c1ccccc1I)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21.
What is the InChIKey of 3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole?
The InChIKey is NPHWDFWKUCHTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23IN2O2S/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-iodophenyl)sulfonylindole?
3-(1-benzylpyrrolidin-3-yl)-1-(2-iodophenyl)sulfonylindole has a molecular weight of 542.44 g/mol, XLogP of 5.47, 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-iodophenyl)sulfonylindole is sourced from PubChem (CID 69372563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).