2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid

C12H11F2NO3 — CID 116839750

IUPAC2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid
SMILESO=C1Cc2cc(CCC(F)(F)C(=O)O)ccc2N1
InChIInChI=1S/C12H11F2NO3/c13-12(14,11(17)18)4-3-7-1-2-9-8(5-7)6-10(16)15-9/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyVNQGDJQEUBWQHT-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.83
Rot. Bonds4

About 2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid

2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid (PubChem CID 116839750) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid
PubChem CID116839750
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid
SMILESO=C1Cc2cc(CCC(F)(F)C(=O)O)ccc2N1
InChIInChI=1S/C12H11F2NO3/c13-12(14,11(17)18)4-3-7-1-2-9-8(5-7)6-10(16)15-9/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyVNQGDJQEUBWQHT-UHFFFAOYSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-hydroxyethyl)-1,3-dihydroindol-2-one
CID 22131131
5-(4-oxopentyl)-1,3-dihydroindol-2-one
CID 116927752
3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid
CID 112518611
5-[2-(hydroxymethylamino)ethyl]-1,3-dihydroindol-2-one
CID 115229299
5-butyl-1,3-dihydroindol-2-one
CID 10219749
2-(2-oxo-1,3-dihydroindol-5-yl)acetamide
CID 82490915
2-[1-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]cyclopentyl]acetic acid
CID 61070388
2,2-dimethyl-3-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]propanoic acid
CID 115136555
5-(4-aminobutyl)-1,3-dihydroindol-2-one
CID 82190436
(2-oxo-1,3-dihydroindol-5-yl)methylazanium
CID 25324745
N-methyl-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]carbamoyl chloride
CID 115195045
3-(4-fluorophenyl)-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]propanamide
CID 110788471

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid?
The IUPAC name of 2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid (CID 116839750) is 2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid.
What is the SMILES notation for 2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid?
The canonical SMILES for 2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid is O=C1Cc2cc(CCC(F)(F)C(=O)O)ccc2N1.
What is the InChIKey of 2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid?
The InChIKey is VNQGDJQEUBWQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-12(14,11(17)18)4-3-7-1-2-9-8(5-7)6-10(16)15-9/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid?
2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid has a molecular weight of 255.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid is sourced from PubChem (CID 116839750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).