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

C16H13ClFNO4S — CID 26527276

IUPAC(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Oc3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C16H13ClFNO4S/c1-10(20)19-7-6-11-8-13(3-4-15(11)19)24(21,22)23-16-5-2-12(18)9-14(16)17/h2-5,8-9H,6-7H2,1H3
InChIKeyLEOMFDVQZDGLNF-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.16
Rot. Bonds3

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

(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate (PubChem CID 26527276) has the molecular formula C16H13ClFNO4S and a molecular weight of 369.80 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
PubChem CID26527276
Molecular FormulaC16H13ClFNO4S
Molecular Weight369.80 g/mol
Exact Mass369.02
IUPAC Name(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Oc3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C16H13ClFNO4S/c1-10(20)19-7-6-11-8-13(3-4-15(11)19)24(21,22)23-16-5-2-12(18)9-14(16)17/h2-5,8-9H,6-7H2,1H3
InChIKeyLEOMFDVQZDGLNF-UHFFFAOYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.16
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

(3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 51544824
(2-carbamoylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527621
(2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526977
(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526945
(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526965
(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 51544921
(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate
CID 26947950
1-acetyl-N-(2,5-dichlorophenyl)-2,3-dihydroindole-5-sulfonamide
CID 3164268
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
(1-acetyl-2,3-dihydroindol-5-yl)sulfonylformamide
CID 117038028
1-acetyl-N-(4-bromo-2-chlorophenyl)-2,3-dihydroindole-5-sulfonamide
CID 26488025
[2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 26528535

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The IUPAC name of (2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate (CID 26527276) is (2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate.
What is the SMILES notation for (2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The canonical SMILES for (2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate is CC(=O)N1CCc2cc(S(=O)(=O)Oc3ccc(F)cc3Cl)ccc21.
What is the InChIKey of (2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The InChIKey is LEOMFDVQZDGLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4S/c1-10(20)19-7-6-11-8-13(3-4-15(11)19)24(21,22)23-16-5-2-12(18)9-14(16)17/h2-5,8-9H,6-7H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate has a molecular weight of 369.80 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate is sourced from PubChem (CID 26527276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).