6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one

C20H17FN2O — CID 123862324

IUPAC6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one
SMILESC=NC=CC(=CC)c1ccc(-c2cc3c(cc2F)NC(=O)C3)cc1
InChIInChI=1S/C20H17FN2O/c1-3-13(8-9-22-2)14-4-6-15(7-5-14)17-10-16-11-20(24)23-19(16)12-18(17)21/h3-10,12H,2,11H2,1H3,(H,23,24)
InChIKeyOTJDCTXQOKBKMU-UHFFFAOYSA-N
MW320.37 g/mol
LogP4.60
Rot. Bonds4

About 6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one

6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one (PubChem CID 123862324) has the molecular formula C20H17FN2O and a molecular weight of 320.37 g/mol. Its IUPAC name is 6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one
PubChem CID123862324
Molecular FormulaC20H17FN2O
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Name6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one
SMILESC=NC=CC(=CC)c1ccc(-c2cc3c(cc2F)NC(=O)C3)cc1
InChIInChI=1S/C20H17FN2O/c1-3-13(8-9-22-2)14-4-6-15(7-5-14)17-10-16-11-20(24)23-19(16)12-18(17)21/h3-10,12H,2,11H2,1H3,(H,23,24)
InChIKeyOTJDCTXQOKBKMU-UHFFFAOYSA-N
XLogP4.60
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one (CID 123862324) is 6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one is C=NC=CC(=CC)c1ccc(-c2cc3c(cc2F)NC(=O)C3)cc1.
What is the InChIKey of 6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one?
The InChIKey is OTJDCTXQOKBKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O/c1-3-13(8-9-22-2)14-4-6-15(7-5-14)17-10-16-11-20(24)23-19(16)12-18(17)21/h3-10,12H,2,11H2,1H3,(H,23,24).
What are the key properties of 6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one?
6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one has a molecular weight of 320.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 123862324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).