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

C19H21N3O2S — CID 10291754

IUPAC4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline
SMILESCN1CCC(c2cn(S(=O)(=O)c3ccc(N)cc3)c3ccccc23)C1
InChIInChI=1S/C19H21N3O2S/c1-21-11-10-14(12-21)18-13-22(19-5-3-2-4-17(18)19)25(23,24)16-8-6-15(20)7-9-16/h2-9,13-14H,10-12,20H2,1H3
InChIKeyGRRHCXMSSPAKML-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.88
Rot. Bonds3

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

4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline (PubChem CID 10291754) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline
PubChem CID10291754
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline
SMILESCN1CCC(c2cn(S(=O)(=O)c3ccc(N)cc3)c3ccccc23)C1
InChIInChI=1S/C19H21N3O2S/c1-21-11-10-14(12-21)18-13-22(19-5-3-2-4-17(18)19)25(23,24)16-8-6-15(20)7-9-16/h2-9,13-14H,10-12,20H2,1H3
InChIKeyGRRHCXMSSPAKML-UHFFFAOYSA-N
XLogP2.88
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.88
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-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline?
The IUPAC name of 4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline (CID 10291754) is 4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline?
The canonical SMILES for 4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline is CN1CCC(c2cn(S(=O)(=O)c3ccc(N)cc3)c3ccccc23)C1.
What is the InChIKey of 4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline?
The InChIKey is GRRHCXMSSPAKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-21-11-10-14(12-21)18-13-22(19-5-3-2-4-17(18)19)25(23,24)16-8-6-15(20)7-9-16/h2-9,13-14H,10-12,20H2,1H3.
What are the key properties of 4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline?
4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline has a molecular weight of 355.46 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylaniline is sourced from PubChem (CID 10291754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).