(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate

C17H14N2O4S — CID 26526965

IUPAC(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Oc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C17H14N2O4S/c1-12(20)19-9-8-14-10-16(6-7-17(14)19)24(21,22)23-15-4-2-13(11-18)3-5-15/h2-7,10H,8-9H2,1H3
InChIKeyGJWFKJQKNQMDLA-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.23
Rot. Bonds3

About (4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate

(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate (PubChem CID 26526965) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is (4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
PubChem CID26526965
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Oc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C17H14N2O4S/c1-12(20)19-9-8-14-10-16(6-7-17(14)19)24(21,22)23-15-4-2-13(11-18)3-5-15/h2-7,10H,8-9H2,1H3
InChIKeyGJWFKJQKNQMDLA-UHFFFAOYSA-N
XLogP2.23
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526945
(3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 51544824
(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 51544921
(2-carbamoylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527621
(2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526977
(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527276
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
(1-acetyl-2,3-dihydroindol-5-yl)sulfonylformamide
CID 117038028
1-acetyl-2,3-dihydroindole-5-sulfonohydrazide
CID 43476939
1-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 117036710
1-acetyl-N-[2-(4-bromophenoxy)ethyl]-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 17488819
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid
CID 3239436

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The IUPAC name of (4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate (CID 26526965) is (4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate.
What is the SMILES notation for (4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The canonical SMILES for (4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate is CC(=O)N1CCc2cc(S(=O)(=O)Oc3ccc(C#N)cc3)ccc21.
What is the InChIKey of (4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The InChIKey is GJWFKJQKNQMDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-12(20)19-9-8-14-10-16(6-7-17(14)19)24(21,22)23-15-4-2-13(11-18)3-5-15/h2-7,10H,8-9H2,1H3.
What are the key properties of (4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate has a molecular weight of 342.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate is sourced from PubChem (CID 26526965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).