1-methyl-1-oxido-2,3-dihydroindol-1-ium

C9H11NO — CID 71421772

IUPAC1-methyl-1-oxido-2,3-dihydroindol-1-ium
SMILESC[N+]1([O-])CCc2ccccc21
InChIInChI=1S/C9H11NO/c1-10(11)7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2,1H3
InChIKeyCASLEMFDQIALAG-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.68
Rot. Bonds

About 1-methyl-1-oxido-2,3-dihydroindol-1-ium

1-methyl-1-oxido-2,3-dihydroindol-1-ium (PubChem CID 71421772) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1-methyl-1-oxido-2,3-dihydroindol-1-ium.

Molecular Properties

Compound Name1-methyl-1-oxido-2,3-dihydroindol-1-ium
PubChem CID71421772
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1-methyl-1-oxido-2,3-dihydroindol-1-ium
SMILESC[N+]1([O-])CCc2ccccc21
InChIInChI=1S/C9H11NO/c1-10(11)7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2,1H3
InChIKeyCASLEMFDQIALAG-UHFFFAOYSA-N
XLogP1.68
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-oxido-2,3-dihydroindol-1-ium?
The IUPAC name of 1-methyl-1-oxido-2,3-dihydroindol-1-ium (CID 71421772) is 1-methyl-1-oxido-2,3-dihydroindol-1-ium.
What is the SMILES notation for 1-methyl-1-oxido-2,3-dihydroindol-1-ium?
The canonical SMILES for 1-methyl-1-oxido-2,3-dihydroindol-1-ium is C[N+]1([O-])CCc2ccccc21.
What is the InChIKey of 1-methyl-1-oxido-2,3-dihydroindol-1-ium?
The InChIKey is CASLEMFDQIALAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-10(11)7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2,1H3.
What are the key properties of 1-methyl-1-oxido-2,3-dihydroindol-1-ium?
1-methyl-1-oxido-2,3-dihydroindol-1-ium has a molecular weight of 149.19 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-oxido-2,3-dihydroindol-1-ium is sourced from PubChem (CID 71421772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).