4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline

C16H17N3O2S — CID 23655465

IUPAC4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline
SMILESNCCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIInChI=1S/C16H17N3O2S/c17-10-9-12-11-19(16-4-2-1-3-15(12)16)22(20,21)14-7-5-13(18)6-8-14/h1-8,11H,9-10,17-18H2
InChIKeyXJKCUWIKBVSDPR-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.96
Rot. Bonds4

About 4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline

4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline (PubChem CID 23655465) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline
PubChem CID23655465
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline
SMILESNCCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIInChI=1S/C16H17N3O2S/c17-10-9-12-11-19(16-4-2-1-3-15(12)16)22(20,21)14-7-5-13(18)6-8-14/h1-8,11H,9-10,17-18H2
InChIKeyXJKCUWIKBVSDPR-UHFFFAOYSA-N
XLogP1.96
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline 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 4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline?
The IUPAC name of 4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline (CID 23655465) is 4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline?
The canonical SMILES for 4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline is NCCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12.
What is the InChIKey of 4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline?
The InChIKey is XJKCUWIKBVSDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c17-10-9-12-11-19(16-4-2-1-3-15(12)16)22(20,21)14-7-5-13(18)6-8-14/h1-8,11H,9-10,17-18H2.
What are the key properties of 4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline?
4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline has a molecular weight of 315.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)indol-1-yl]sulfonylaniline is sourced from PubChem (CID 23655465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).