1-but-2-enyl-2-methylindole

C13H15N — CID 77019089

IUPAC1-but-2-enyl-2-methylindole
SMILESCC=CCn1c(C)cc2ccccc21
InChIInChI=1S/C13H15N/c1-3-4-9-14-11(2)10-12-7-5-6-8-13(12)14/h3-8,10H,9H2,1-2H3
InChIKeyBJXFVYNJTWRIHF-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.53
Rot. Bonds2

About 1-but-2-enyl-2-methylindole

1-but-2-enyl-2-methylindole (PubChem CID 77019089) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 1-but-2-enyl-2-methylindole.

Molecular Properties

Compound Name1-but-2-enyl-2-methylindole
PubChem CID77019089
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name1-but-2-enyl-2-methylindole
SMILESCC=CCn1c(C)cc2ccccc21
InChIInChI=1S/C13H15N/c1-3-4-9-14-11(2)10-12-7-5-6-8-13(12)14/h3-8,10H,9H2,1-2H3
InChIKeyBJXFVYNJTWRIHF-UHFFFAOYSA-N
XLogP3.53
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-2-methylindole?
The IUPAC name of 1-but-2-enyl-2-methylindole (CID 77019089) is 1-but-2-enyl-2-methylindole.
What is the SMILES notation for 1-but-2-enyl-2-methylindole?
The canonical SMILES for 1-but-2-enyl-2-methylindole is CC=CCn1c(C)cc2ccccc21.
What is the InChIKey of 1-but-2-enyl-2-methylindole?
The InChIKey is BJXFVYNJTWRIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-3-4-9-14-11(2)10-12-7-5-6-8-13(12)14/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-but-2-enyl-2-methylindole?
1-but-2-enyl-2-methylindole has a molecular weight of 185.27 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-2-methylindole is sourced from PubChem (CID 77019089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).