2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole

C11H15N — CID 174323071

IUPAC2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole
SMILESC=CC1CC2C=CC=CC2N1C
InChIInChI=1S/C11H15N/c1-3-10-8-9-6-4-5-7-11(9)12(10)2/h3-7,9-11H,1,8H2,2H3
InChIKeyZKSXANQMXMLMHJ-UHFFFAOYSA-N
MW161.25 g/mol
LogP1.99
Rot. Bonds1

About 2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole

2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole (PubChem CID 174323071) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole.

Molecular Properties

Compound Name2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole
PubChem CID174323071
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole
SMILESC=CC1CC2C=CC=CC2N1C
InChIInChI=1S/C11H15N/c1-3-10-8-9-6-4-5-7-11(9)12(10)2/h3-7,9-11H,1,8H2,2H3
InChIKeyZKSXANQMXMLMHJ-UHFFFAOYSA-N
XLogP1.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 51.99
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 2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole?
The IUPAC name of 2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole (CID 174323071) is 2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole.
What is the SMILES notation for 2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole?
The canonical SMILES for 2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole is C=CC1CC2C=CC=CC2N1C.
What is the InChIKey of 2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole?
The InChIKey is ZKSXANQMXMLMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-3-10-8-9-6-4-5-7-11(9)12(10)2/h3-7,9-11H,1,8H2,2H3.
What are the key properties of 2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole?
2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole has a molecular weight of 161.25 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole is sourced from PubChem (CID 174323071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).