3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one

C19H19F2NO2 — CID 58872450

IUPAC3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one
SMILESCCCCCN1C(=O)C(c2cc(F)c(F)cc2O)c2ccccc21
InChIInChI=1S/C19H19F2NO2/c1-2-3-6-9-22-16-8-5-4-7-12(16)18(19(22)24)13-10-14(20)15(21)11-17(13)23/h4-5,7-8,10-11,18,23H,2-3,6,9H2,1H3
InChIKeyJWPHMVYLXOAKPH-UHFFFAOYSA-N
MW331.36 g/mol
LogP4.34
Rot. Bonds5

About 3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one

3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one (PubChem CID 58872450) has the molecular formula C19H19F2NO2 and a molecular weight of 331.36 g/mol. Its IUPAC name is 3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one.

Molecular Properties

Compound Name3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one
PubChem CID58872450
Molecular FormulaC19H19F2NO2
Molecular Weight331.36 g/mol
Exact Mass331.14
IUPAC Name3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one
SMILESCCCCCN1C(=O)C(c2cc(F)c(F)cc2O)c2ccccc21
InChIInChI=1S/C19H19F2NO2/c1-2-3-6-9-22-16-8-5-4-7-12(16)18(19(22)24)13-10-14(20)15(21)11-17(13)23/h4-5,7-8,10-11,18,23H,2-3,6,9H2,1H3
InChIKeyJWPHMVYLXOAKPH-UHFFFAOYSA-N
XLogP4.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one?
The IUPAC name of 3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one (CID 58872450) is 3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one.
What is the SMILES notation for 3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one?
The canonical SMILES for 3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one is CCCCCN1C(=O)C(c2cc(F)c(F)cc2O)c2ccccc21.
What is the InChIKey of 3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one?
The InChIKey is JWPHMVYLXOAKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO2/c1-2-3-6-9-22-16-8-5-4-7-12(16)18(19(22)24)13-10-14(20)15(21)11-17(13)23/h4-5,7-8,10-11,18,23H,2-3,6,9H2,1H3.
What are the key properties of 3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one?
3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one has a molecular weight of 331.36 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one is sourced from PubChem (CID 58872450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).