4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline

C19H19N3O2S — CID 11739679

IUPAC4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3ccccc32)cc1
InChIInChI=1S/C19H19N3O2S/c20-15-5-7-16(8-6-15)25(23,24)22-13-18(14-9-11-21-12-10-14)17-3-1-2-4-19(17)22/h1-9,13,21H,10-12,20H2
InChIKeyVGOOFUGEHCADCQ-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.84
Rot. Bonds3

About 4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline

4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline (PubChem CID 11739679) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline
PubChem CID11739679
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3ccccc32)cc1
InChIInChI=1S/C19H19N3O2S/c20-15-5-7-16(8-6-15)25(23,24)22-13-18(14-9-11-21-12-10-14)17-3-1-2-4-19(17)22/h1-9,13,21H,10-12,20H2
InChIKeyVGOOFUGEHCADCQ-UHFFFAOYSA-N
XLogP2.84
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
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-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline?
The IUPAC name of 4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline (CID 11739679) is 4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline?
The canonical SMILES for 4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline is Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline?
The InChIKey is VGOOFUGEHCADCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c20-15-5-7-16(8-6-15)25(23,24)22-13-18(14-9-11-21-12-10-14)17-3-1-2-4-19(17)22/h1-9,13,21H,10-12,20H2.
What are the key properties of 4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline?
4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline has a molecular weight of 353.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylaniline is sourced from PubChem (CID 11739679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).