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

C16H14FNO4S — CID 51544824

IUPAC(3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Oc3cccc(F)c3)ccc21
InChIInChI=1S/C16H14FNO4S/c1-11(19)18-8-7-12-9-15(5-6-16(12)18)23(20,21)22-14-4-2-3-13(17)10-14/h2-6,9-10H,7-8H2,1H3
InChIKeyDHHBQMWARUXLMB-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.50
Rot. Bonds3

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

(3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate (PubChem CID 51544824) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is (3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
PubChem CID51544824
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name(3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Oc3cccc(F)c3)ccc21
InChIInChI=1S/C16H14FNO4S/c1-11(19)18-8-7-12-9-15(5-6-16(12)18)23(20,21)22-14-4-2-3-13(17)10-14/h2-6,9-10H,7-8H2,1H3
InChIKeyDHHBQMWARUXLMB-UHFFFAOYSA-N
XLogP2.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.50
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

(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526945
(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527276
(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 51544921
(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526965
(2-carbamoylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527621
(2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526977
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
(1-acetyl-2,3-dihydroindol-5-yl)sulfonylformamide
CID 117038028
2-(3-fluorophenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097851
1-acetyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,3-dihydroindole-5-sulfonamide
CID 55703530
1-acetyl-2,3-dihydroindole-5-sulfonohydrazide
CID 43476939
2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N-(3-fluorophenyl)acetamide
CID 53124712

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The IUPAC name of (3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate (CID 51544824) is (3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate.
What is the SMILES notation for (3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The canonical SMILES for (3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate is CC(=O)N1CCc2cc(S(=O)(=O)Oc3cccc(F)c3)ccc21.
What is the InChIKey of (3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The InChIKey is DHHBQMWARUXLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c1-11(19)18-8-7-12-9-15(5-6-16(12)18)23(20,21)22-14-4-2-3-13(17)10-14/h2-6,9-10H,7-8H2,1H3.
What are the key properties of (3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
(3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate has a molecular weight of 335.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate is sourced from PubChem (CID 51544824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).