1-[(E)-but-2-enyl]-6-chloroindole

C12H12ClN — CID 116620573

IUPAC1-[(E)-but-2-enyl]-6-chloroindole
SMILESC/C=C/Cn1ccc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClN/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14/h2-6,8-9H,7H2,1H3/b3-2+
InChIKeyDWRRQDVCQIMTTN-NSCUHMNNSA-N
MW205.69 g/mol
LogP3.87
Rot. Bonds2

About 1-[(E)-but-2-enyl]-6-chloroindole

1-[(E)-but-2-enyl]-6-chloroindole (PubChem CID 116620573) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-6-chloroindole.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-6-chloroindole
PubChem CID116620573
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Name1-[(E)-but-2-enyl]-6-chloroindole
SMILESC/C=C/Cn1ccc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClN/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14/h2-6,8-9H,7H2,1H3/b3-2+
InChIKeyDWRRQDVCQIMTTN-NSCUHMNNSA-N
XLogP3.87
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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-[(E)-but-2-enyl]-6-chloroindole?
The IUPAC name of 1-[(E)-but-2-enyl]-6-chloroindole (CID 116620573) is 1-[(E)-but-2-enyl]-6-chloroindole.
What is the SMILES notation for 1-[(E)-but-2-enyl]-6-chloroindole?
The canonical SMILES for 1-[(E)-but-2-enyl]-6-chloroindole is C/C=C/Cn1ccc2ccc(Cl)cc21.
What is the InChIKey of 1-[(E)-but-2-enyl]-6-chloroindole?
The InChIKey is DWRRQDVCQIMTTN-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12ClN/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14/h2-6,8-9H,7H2,1H3/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-6-chloroindole?
1-[(E)-but-2-enyl]-6-chloroindole has a molecular weight of 205.69 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-6-chloroindole is sourced from PubChem (CID 116620573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).