3-methyl-1H-indole-4,7-dione

C9H7NO2 — CID 15234399

IUPAC3-methyl-1H-indole-4,7-dione
SMILESCc1c[nH]c2c1C(=O)C=CC2=O
InChIInChI=1S/C9H7NO2/c1-5-4-10-9-7(12)3-2-6(11)8(5)9/h2-4,10H,1H3
InChIKeyNBLMSWMRHABSLG-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.26
Rot. Bonds

About 3-methyl-1H-indole-4,7-dione

3-methyl-1H-indole-4,7-dione (PubChem CID 15234399) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-methyl-1H-indole-4,7-dione.

Molecular Properties

Compound Name3-methyl-1H-indole-4,7-dione
PubChem CID15234399
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name3-methyl-1H-indole-4,7-dione
SMILESCc1c[nH]c2c1C(=O)C=CC2=O
InChIInChI=1S/C9H7NO2/c1-5-4-10-9-7(12)3-2-6(11)8(5)9/h2-4,10H,1H3
InChIKeyNBLMSWMRHABSLG-UHFFFAOYSA-N
XLogP1.26
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-indole-4,7-dione?
The IUPAC name of 3-methyl-1H-indole-4,7-dione (CID 15234399) is 3-methyl-1H-indole-4,7-dione.
What is the SMILES notation for 3-methyl-1H-indole-4,7-dione?
The canonical SMILES for 3-methyl-1H-indole-4,7-dione is Cc1c[nH]c2c1C(=O)C=CC2=O.
What is the InChIKey of 3-methyl-1H-indole-4,7-dione?
The InChIKey is NBLMSWMRHABSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-5-4-10-9-7(12)3-2-6(11)8(5)9/h2-4,10H,1H3.
What are the key properties of 3-methyl-1H-indole-4,7-dione?
3-methyl-1H-indole-4,7-dione has a molecular weight of 161.16 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-indole-4,7-dione is sourced from PubChem (CID 15234399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).