5-but-3-enyl-2H-indole

C12H13N — CID 59072277

IUPAC5-but-3-enyl-2H-indole
SMILESC=CCCc1ccc2c(c1)=CCN=2
InChIInChI=1S/C12H13N/c1-2-3-4-10-5-6-12-11(9-10)7-8-13-12/h2,5-7,9H,1,3-4,8H2
InChIKeyYOTYFPBVMIIVQA-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.22
Rot. Bonds3

About 5-but-3-enyl-2H-indole

5-but-3-enyl-2H-indole (PubChem CID 59072277) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 5-but-3-enyl-2H-indole.

Molecular Properties

Compound Name5-but-3-enyl-2H-indole
PubChem CID59072277
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name5-but-3-enyl-2H-indole
SMILESC=CCCc1ccc2c(c1)=CCN=2
InChIInChI=1S/C12H13N/c1-2-3-4-10-5-6-12-11(9-10)7-8-13-12/h2,5-7,9H,1,3-4,8H2
InChIKeyYOTYFPBVMIIVQA-UHFFFAOYSA-N
XLogP1.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.22
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 5-but-3-enyl-2H-indole?
The IUPAC name of 5-but-3-enyl-2H-indole (CID 59072277) is 5-but-3-enyl-2H-indole.
What is the SMILES notation for 5-but-3-enyl-2H-indole?
The canonical SMILES for 5-but-3-enyl-2H-indole is C=CCCc1ccc2c(c1)=CCN=2.
What is the InChIKey of 5-but-3-enyl-2H-indole?
The InChIKey is YOTYFPBVMIIVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-3-4-10-5-6-12-11(9-10)7-8-13-12/h2,5-7,9H,1,3-4,8H2.
What are the key properties of 5-but-3-enyl-2H-indole?
5-but-3-enyl-2H-indole has a molecular weight of 171.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2H-indole is sourced from PubChem (CID 59072277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).