5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione

C12H8FNO2 — CID 106893797

IUPAC5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione
SMILESC#CCN1C(=O)C(=O)c2cc(F)cc(C)c21
InChIInChI=1S/C12H8FNO2/c1-3-4-14-10-7(2)5-8(13)6-9(10)11(15)12(14)16/h1,5-6H,4H2,2H3
InChIKeyQMGOYRNQSRQPMS-UHFFFAOYSA-N
MW217.20 g/mol
LogP1.30
Rot. Bonds1

About 5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione

5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione (PubChem CID 106893797) has the molecular formula C12H8FNO2 and a molecular weight of 217.20 g/mol. Its IUPAC name is 5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione.

Molecular Properties

Compound Name5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione
PubChem CID106893797
Molecular FormulaC12H8FNO2
Molecular Weight217.20 g/mol
Exact Mass217.05
IUPAC Name5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione
SMILESC#CCN1C(=O)C(=O)c2cc(F)cc(C)c21
InChIInChI=1S/C12H8FNO2/c1-3-4-14-10-7(2)5-8(13)6-9(10)11(15)12(14)16/h1,5-6H,4H2,2H3
InChIKeyQMGOYRNQSRQPMS-UHFFFAOYSA-N
XLogP1.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethyl)-5-fluoro-7-methylindole-2,3-dione
CID 106893506
5-fluoro-1-(2-hydroxyethyl)-7-methylindole-2,3-dione
CID 106893656
5-fluoro-7-methyl-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 106893809
1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione
CID 106893650
5-fluoro-7-methyl-1-[(2-methylphenyl)methyl]indole-2,3-dione
CID 106893652
1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione
CID 106893513
5-fluoro-7-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]indole-2,3-dione
CID 106894071
5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
CID 106893794
5-fluoro-1-[(2-fluorophenyl)methyl]-7-methylindole-2,3-dione
CID 106893563
1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione
CID 106893493
5-fluoro-1-(3-methoxy-3-methylbutyl)-7-methylindole-2,3-dione
CID 106893795
N-ethyl-2-(5-fluoro-7-methyl-2,3-dioxoindol-1-yl)-N-methylacetamide
CID 106893814

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione?
The IUPAC name of 5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione (CID 106893797) is 5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione.
What is the SMILES notation for 5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione?
The canonical SMILES for 5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione is C#CCN1C(=O)C(=O)c2cc(F)cc(C)c21.
What is the InChIKey of 5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione?
The InChIKey is QMGOYRNQSRQPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO2/c1-3-4-14-10-7(2)5-8(13)6-9(10)11(15)12(14)16/h1,5-6H,4H2,2H3.
What are the key properties of 5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione?
5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione has a molecular weight of 217.20 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione is sourced from PubChem (CID 106893797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).