(2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid

C14H14FNO3 — CID 46890002

IUPAC(2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid
SMILESCC(C)CN1C(=O)/C(=C/C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C14H14FNO3/c1-8(2)7-16-12-4-3-9(15)5-10(12)11(14(16)19)6-13(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)/b11-6+
InChIKeyQGJGPMRTIQKSRI-IZZDOVSWSA-N
MW263.27 g/mol
LogP2.30
Rot. Bonds3

About (2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid

(2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid (PubChem CID 46890002) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is (2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid
PubChem CID46890002
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name(2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid
SMILESCC(C)CN1C(=O)/C(=C/C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C14H14FNO3/c1-8(2)7-16-12-4-3-9(15)5-10(12)11(14(16)19)6-13(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)/b11-6+
InChIKeyQGJGPMRTIQKSRI-IZZDOVSWSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid?
The IUPAC name of (2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid (CID 46890002) is (2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid is CC(C)CN1C(=O)/C(=C/C(=O)O)c2cc(F)ccc21.
What is the InChIKey of (2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid?
The InChIKey is QGJGPMRTIQKSRI-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-8(2)7-16-12-4-3-9(15)5-10(12)11(14(16)19)6-13(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)/b11-6+.
What are the key properties of (2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid?
(2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid has a molecular weight of 263.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid is sourced from PubChem (CID 46890002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).