4-methylindol-5-one

C9H7NO — CID 151128183

IUPAC4-methylindol-5-one
SMILESCC1=C2C=CN=C2C=CC1=O
InChIInChI=1S/C9H7NO/c1-6-7-4-5-10-8(7)2-3-9(6)11/h2-5H,1H3
InChIKeyMTQIYSGNBAOMGB-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.41
Rot. Bonds

About 4-methylindol-5-one

4-methylindol-5-one (PubChem CID 151128183) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 4-methylindol-5-one.

Molecular Properties

Compound Name4-methylindol-5-one
PubChem CID151128183
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name4-methylindol-5-one
SMILESCC1=C2C=CN=C2C=CC1=O
InChIInChI=1S/C9H7NO/c1-6-7-4-5-10-8(7)2-3-9(6)11/h2-5H,1H3
InChIKeyMTQIYSGNBAOMGB-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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Frequently Asked Questions

What is the IUPAC name of 4-methylindol-5-one?
The IUPAC name of 4-methylindol-5-one (CID 151128183) is 4-methylindol-5-one.
What is the SMILES notation for 4-methylindol-5-one?
The canonical SMILES for 4-methylindol-5-one is CC1=C2C=CN=C2C=CC1=O.
What is the InChIKey of 4-methylindol-5-one?
The InChIKey is MTQIYSGNBAOMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c1-6-7-4-5-10-8(7)2-3-9(6)11/h2-5H,1H3.
What are the key properties of 4-methylindol-5-one?
4-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 4-methylindol-5-one is sourced from PubChem (CID 151128183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).