1-but-3-enyl-5-chloroindole

C12H12ClN — CID 84573302

IUPAC1-but-3-enyl-5-chloroindole
SMILESC=CCCn1ccc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClN/c1-2-3-7-14-8-6-10-9-11(13)4-5-12(10)14/h2,4-6,8-9H,1,3,7H2
InChIKeyVHABBZASODITSN-UHFFFAOYSA-N
MW205.69 g/mol
LogP3.87
Rot. Bonds3

About 1-but-3-enyl-5-chloroindole

1-but-3-enyl-5-chloroindole (PubChem CID 84573302) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is 1-but-3-enyl-5-chloroindole.

Molecular Properties

Compound Name1-but-3-enyl-5-chloroindole
PubChem CID84573302
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Name1-but-3-enyl-5-chloroindole
SMILESC=CCCn1ccc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClN/c1-2-3-7-14-8-6-10-9-11(13)4-5-12(10)14/h2,4-6,8-9H,1,3,7H2
InChIKeyVHABBZASODITSN-UHFFFAOYSA-N
XLogP3.87
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 53.87
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-3-enyl-5-chloroindole?
The IUPAC name of 1-but-3-enyl-5-chloroindole (CID 84573302) is 1-but-3-enyl-5-chloroindole.
What is the SMILES notation for 1-but-3-enyl-5-chloroindole?
The canonical SMILES for 1-but-3-enyl-5-chloroindole is C=CCCn1ccc2cc(Cl)ccc21.
What is the InChIKey of 1-but-3-enyl-5-chloroindole?
The InChIKey is VHABBZASODITSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN/c1-2-3-7-14-8-6-10-9-11(13)4-5-12(10)14/h2,4-6,8-9H,1,3,7H2.
What are the key properties of 1-but-3-enyl-5-chloroindole?
1-but-3-enyl-5-chloroindole has a molecular weight of 205.69 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-5-chloroindole is sourced from PubChem (CID 84573302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).