3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one

C19H13NO4S — CID 136931454

IUPAC3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one
SMILESCS(=O)(=O)c1cccc2ccc(C3=C(O)c4ccccc4C3=O)nc12
InChIInChI=1S/C19H13NO4S/c1-25(23,24)15-8-4-5-11-9-10-14(20-17(11)15)16-18(21)12-6-2-3-7-13(12)19(16)22/h2-10,21H,1H3
InChIKeyCVJFUHOMCPUDAE-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.26
Rot. Bonds2

About 3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one

3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one (PubChem CID 136931454) has the molecular formula C19H13NO4S and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one
PubChem CID136931454
Molecular FormulaC19H13NO4S
Molecular Weight351.38 g/mol
Exact Mass351.06
IUPAC Name3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one
SMILESCS(=O)(=O)c1cccc2ccc(C3=C(O)c4ccccc4C3=O)nc12
InChIInChI=1S/C19H13NO4S/c1-25(23,24)15-8-4-5-11-9-10-14(20-17(11)15)16-18(21)12-6-2-3-7-13(12)19(16)22/h2-10,21H,1H3
InChIKeyCVJFUHOMCPUDAE-UHFFFAOYSA-N
XLogP3.26
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one?
The IUPAC name of 3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one (CID 136931454) is 3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one.
What is the SMILES notation for 3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one?
The canonical SMILES for 3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one is CS(=O)(=O)c1cccc2ccc(C3=C(O)c4ccccc4C3=O)nc12.
What is the InChIKey of 3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one?
The InChIKey is CVJFUHOMCPUDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4S/c1-25(23,24)15-8-4-5-11-9-10-14(20-17(11)15)16-18(21)12-6-2-3-7-13(12)19(16)22/h2-10,21H,1H3.
What are the key properties of 3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one?
3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one has a molecular weight of 351.38 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one is sourced from PubChem (CID 136931454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).