3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole

C16H23N — CID 118259231

IUPAC3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole
SMILESCC/C=C\C1=CN(/C=C/CC)C2CCC=CC12
InChIInChI=1S/C16H23N/c1-3-5-9-14-13-17(12-6-4-2)16-11-8-7-10-15(14)16/h5-7,9-10,12-13,15-16H,3-4,8,11H2,1-2H3/b9-5-,12-6+
InChIKeyXZUYMZOHNBJENA-JBSCERNYSA-N
MW229.37 g/mol
LogP4.41
Rot. Bonds4

About 3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole

3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole (PubChem CID 118259231) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole.

Molecular Properties

Compound Name3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole
PubChem CID118259231
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole
SMILESCC/C=C\C1=CN(/C=C/CC)C2CCC=CC12
InChIInChI=1S/C16H23N/c1-3-5-9-14-13-17(12-6-4-2)16-11-8-7-10-15(14)16/h5-7,9-10,12-13,15-16H,3-4,8,11H2,1-2H3/b9-5-,12-6+
InChIKeyXZUYMZOHNBJENA-JBSCERNYSA-N
XLogP4.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.41
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 3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole?
The IUPAC name of 3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole (CID 118259231) is 3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole.
What is the SMILES notation for 3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole?
The canonical SMILES for 3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole is CC/C=C\C1=CN(/C=C/CC)C2CCC=CC12.
What is the InChIKey of 3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole?
The InChIKey is XZUYMZOHNBJENA-JBSCERNYSA-N. The full InChI is InChI=1S/C16H23N/c1-3-5-9-14-13-17(12-6-4-2)16-11-8-7-10-15(14)16/h5-7,9-10,12-13,15-16H,3-4,8,11H2,1-2H3/b9-5-,12-6+.
What are the key properties of 3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole?
3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole has a molecular weight of 229.37 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-1-enyl]-1-[(E)-but-1-enyl]-3a,6,7,7a-tetrahydroindole is sourced from PubChem (CID 118259231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).