3-methylindol-5-one

C9H7NO — CID 19860584

IUPAC3-methylindol-5-one
SMILESCC1=CN=C2C=CC(=O)C=C12
InChIInChI=1S/C9H7NO/c1-6-5-10-9-3-2-7(11)4-8(6)9/h2-5H,1H3
InChIKeyNHCOIESNQPKYDV-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.41
Rot. Bonds

About 3-methylindol-5-one

3-methylindol-5-one (PubChem CID 19860584) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 3-methylindol-5-one.

Molecular Properties

Compound Name3-methylindol-5-one
PubChem CID19860584
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name3-methylindol-5-one
SMILESCC1=CN=C2C=CC(=O)C=C12
InChIInChI=1S/C9H7NO/c1-6-5-10-9-3-2-7(11)4-8(6)9/h2-5H,1H3
InChIKeyNHCOIESNQPKYDV-UHFFFAOYSA-N
XLogP1.41
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Indol-7-one
CID 18376413
Isoindol-6-one
CID 18361956
Isoindole-4-one
CID 18933198
Benzoazepin-4-one
CID 21641559
Cyclohepta[b]pyridin-4-one
CID 91267558
Benz[e]indol-4-one
CID 129675893
Indol-5-one
CID 21494587
4-Fluoro-2-methylindol-5-one
CID 150426769
2-Fluoroindol-5-one
CID 174638483
Cyclopent-(b)-azocin-9-one
CID 129711538
(3Z)-3-indol-7-ylideneprop-1-en-1-one
CID 134831511
1-Benzazepin-7-one;hydrochloride
CID 22356005

Frequently Asked Questions

What is the IUPAC name of 3-methylindol-5-one?
The IUPAC name of 3-methylindol-5-one (CID 19860584) is 3-methylindol-5-one.
What is the SMILES notation for 3-methylindol-5-one?
The canonical SMILES for 3-methylindol-5-one is CC1=CN=C2C=CC(=O)C=C12.
What is the InChIKey of 3-methylindol-5-one?
The InChIKey is NHCOIESNQPKYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c1-6-5-10-9-3-2-7(11)4-8(6)9/h2-5H,1H3.
What are the key properties of 3-methylindol-5-one?
3-methylindol-5-one has a molecular weight of 145.16 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylindol-5-one is sourced from PubChem (CID 19860584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).