3-methylideneindole

C9H6N+ — CID 123131584

IUPAC3-methylideneindole
SMILES[H]/[C+]=C1\C=Nc2ccccc21
InChIInChI=1S/C9H6N/c1-7-6-10-9-5-3-2-4-8(7)9/h1-6H/q+1
InChIKeyNSQIQDGIPQVASR-UHFFFAOYSA-N
MW128.15 g/mol
LogP2.22
Rot. Bonds

About 3-methylideneindole

3-methylideneindole (PubChem CID 123131584) has the molecular formula C9H6N+ and a molecular weight of 128.15 g/mol. Its IUPAC name is 3-methylideneindole.

Molecular Properties

Compound Name3-methylideneindole
PubChem CID123131584
Molecular FormulaC9H6N+
Molecular Weight128.15 g/mol
Exact Mass128.05
IUPAC Name3-methylideneindole
SMILES[H]/[C+]=C1\C=Nc2ccccc21
InChIInChI=1S/C9H6N/c1-7-6-10-9-5-3-2-4-8(7)9/h1-6H/q+1
InChIKeyNSQIQDGIPQVASR-UHFFFAOYSA-N
XLogP2.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.15
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylideneindole?
The IUPAC name of 3-methylideneindole (CID 123131584) is 3-methylideneindole.
What is the SMILES notation for 3-methylideneindole?
The canonical SMILES for 3-methylideneindole is [H]/[C+]=C1\C=Nc2ccccc21.
What is the InChIKey of 3-methylideneindole?
The InChIKey is NSQIQDGIPQVASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N/c1-7-6-10-9-5-3-2-4-8(7)9/h1-6H/q+1.
What are the key properties of 3-methylideneindole?
3-methylideneindole has a molecular weight of 128.15 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneindole is sourced from PubChem (CID 123131584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).