4-fluoro-2-methylindol-5-one

C9H6FNO — CID 150426769

IUPAC4-fluoro-2-methylindol-5-one
SMILESCC1=CC2=C(F)C(=O)C=CC2=N1
InChIInChI=1S/C9H6FNO/c1-5-4-6-7(11-5)2-3-8(12)9(6)10/h2-4H,1H3
InChIKeyHIXONBCQDJVLAI-UHFFFAOYSA-N
MW163.15 g/mol
LogP1.71
Rot. Bonds

About 4-fluoro-2-methylindol-5-one

4-fluoro-2-methylindol-5-one (PubChem CID 150426769) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 4-fluoro-2-methylindol-5-one.

Molecular Properties

Compound Name4-fluoro-2-methylindol-5-one
PubChem CID150426769
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name4-fluoro-2-methylindol-5-one
SMILESCC1=CC2=C(F)C(=O)C=CC2=N1
InChIInChI=1S/C9H6FNO/c1-5-4-6-7(11-5)2-3-8(12)9(6)10/h2-4H,1H3
InChIKeyHIXONBCQDJVLAI-UHFFFAOYSA-N
XLogP1.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Carbazol-4-one
CID 17898003
Carbazol-2-one
CID 18428414
Indol-5-one
CID 21494587
1-Fluorocarbazol-4-one
CID 87892356
(5-Fluoroindol-2-ylidene)methanone
CID 141371511
2-Fluoroindol-5-one
CID 174638483
(Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one
CID 143763199
(Z)-3-[[(3E,5E,6E,7Z)-5,6-di(ethylidene)-3-(trifluoromethyl)nona-3,7-dien-2-ylidene]amino]pent-3-en-2-one
CID 144037540
2-Methylindol-4-one
CID 19850284
3-Methylindol-5-one
CID 19860584
1-Methylcarbazol-4-one
CID 19969783
2-Methylidene-1,3-benzoxazol-1-ium
CID 58321825

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylindol-5-one?
The IUPAC name of 4-fluoro-2-methylindol-5-one (CID 150426769) is 4-fluoro-2-methylindol-5-one.
What is the SMILES notation for 4-fluoro-2-methylindol-5-one?
The canonical SMILES for 4-fluoro-2-methylindol-5-one is CC1=CC2=C(F)C(=O)C=CC2=N1.
What is the InChIKey of 4-fluoro-2-methylindol-5-one?
The InChIKey is HIXONBCQDJVLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c1-5-4-6-7(11-5)2-3-8(12)9(6)10/h2-4H,1H3.
What are the key properties of 4-fluoro-2-methylindol-5-one?
4-fluoro-2-methylindol-5-one has a molecular weight of 163.15 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylindol-5-one is sourced from PubChem (CID 150426769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).