2-[(1-methylindol-3-yl)methylidene]propanedinitrile

C13H9N3 — CID 683191

IUPAC2-[(1-methylindol-3-yl)methylidene]propanedinitrile
SMILESCn1cc(C=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C13H9N3/c1-16-9-11(6-10(7-14)8-15)12-4-2-3-5-13(12)16/h2-6,9H,1H3
InChIKeyZVHTWMGONKMROW-UHFFFAOYSA-N
MW207.24 g/mol
LogP2.61
Rot. Bonds1

About 2-[(1-methylindol-3-yl)methylidene]propanedinitrile

2-[(1-methylindol-3-yl)methylidene]propanedinitrile (PubChem CID 683191) has the molecular formula C13H9N3 and a molecular weight of 207.24 g/mol. Its IUPAC name is 2-[(1-methylindol-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1-methylindol-3-yl)methylidene]propanedinitrile
PubChem CID683191
Molecular FormulaC13H9N3
Molecular Weight207.24 g/mol
Exact Mass207.08
IUPAC Name2-[(1-methylindol-3-yl)methylidene]propanedinitrile
SMILESCn1cc(C=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C13H9N3/c1-16-9-11(6-10(7-14)8-15)12-4-2-3-5-13(12)16/h2-6,9H,1H3
InChIKeyZVHTWMGONKMROW-UHFFFAOYSA-N
XLogP2.61
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Indole
CID 798
Skatole
CID 6736
Tryptamine
CID 1150
N,N-Dimethyltryptamine
CID 6089
Gramine
CID 6890
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Indalpine
CID 44668
Alpha-Ethyltryptamine
CID 8367
Latrepirdine
CID 197033
Iprindole
CID 21722
Indole-3-acetonitrile
CID 351795

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindol-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(1-methylindol-3-yl)methylidene]propanedinitrile (CID 683191) is 2-[(1-methylindol-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(1-methylindol-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(1-methylindol-3-yl)methylidene]propanedinitrile is Cn1cc(C=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-[(1-methylindol-3-yl)methylidene]propanedinitrile?
The InChIKey is ZVHTWMGONKMROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3/c1-16-9-11(6-10(7-14)8-15)12-4-2-3-5-13(12)16/h2-6,9H,1H3.
What are the key properties of 2-[(1-methylindol-3-yl)methylidene]propanedinitrile?
2-[(1-methylindol-3-yl)methylidene]propanedinitrile has a molecular weight of 207.24 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylindol-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 683191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).