4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid

C17H19NO5S — CID 19692029

IUPAC4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1Cc2c(CCO)cccc2N1
InChIInChI=1S/C10H11NO2.C7H8O3S/c12-5-4-7-2-1-3-9-8(7)6-10(13)11-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,12H,4-6H2,(H,11,13);2-5H,1H3,(H,8,9,10)
InChIKeyMMDIZGQOFYDUAA-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.96
Rot. Bonds3

About 4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid

4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid (PubChem CID 19692029) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid
PubChem CID19692029
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1Cc2c(CCO)cccc2N1
InChIInChI=1S/C10H11NO2.C7H8O3S/c12-5-4-7-2-1-3-9-8(7)6-10(13)11-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,12H,4-6H2,(H,11,13);2-5H,1H3,(H,8,9,10)
InChIKeyMMDIZGQOFYDUAA-UHFFFAOYSA-N
XLogP1.96
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid?
The IUPAC name of 4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid (CID 19692029) is 4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C1Cc2c(CCO)cccc2N1.
What is the InChIKey of 4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid?
The InChIKey is MMDIZGQOFYDUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.C7H8O3S/c12-5-4-7-2-1-3-9-8(7)6-10(13)11-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,12H,4-6H2,(H,11,13);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid?
4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid has a molecular weight of 349.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1,3-dihydroindol-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 19692029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).