(2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate

C22H19NO4S — CID 26526977

IUPAC(2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Oc3ccccc3-c3ccccc3)ccc21
InChIInChI=1S/C22H19NO4S/c1-16(24)23-14-13-18-15-19(11-12-21(18)23)28(25,26)27-22-10-6-5-9-20(22)17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3
InChIKeyLGCWARVVLZDEPM-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.03
Rot. Bonds4

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

(2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate (PubChem CID 26526977) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is (2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate.

Molecular Properties

Compound Name(2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
PubChem CID26526977
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name(2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Oc3ccccc3-c3ccccc3)ccc21
InChIInChI=1S/C22H19NO4S/c1-16(24)23-14-13-18-15-19(11-12-21(18)23)28(25,26)27-22-10-6-5-9-20(22)17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3
InChIKeyLGCWARVVLZDEPM-UHFFFAOYSA-N
XLogP4.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-carbamoylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527621
(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527276
(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526945
(3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 51544824
[2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 26528535
(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526965
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
1-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 117036710
(1-acetyl-2,3-dihydroindol-5-yl)sulfonylformamide
CID 117038028
[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 2-phenylbenzoate
CID 55448774
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875
1-acetyl-2,3-dihydroindole-5-sulfonohydrazide
CID 43476939

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The IUPAC name of (2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate (CID 26526977) is (2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate.
What is the SMILES notation for (2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The canonical SMILES for (2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate is CC(=O)N1CCc2cc(S(=O)(=O)Oc3ccccc3-c3ccccc3)ccc21.
What is the InChIKey of (2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The InChIKey is LGCWARVVLZDEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-16(24)23-14-13-18-15-19(11-12-21(18)23)28(25,26)27-22-10-6-5-9-20(22)17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3.
What are the key properties of (2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
(2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate has a molecular weight of 393.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate is sourced from PubChem (CID 26526977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).