2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole

C18H16ClN — CID 172832789

IUPAC2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole
SMILESCC(=CCc1cc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN/c1-13(14-7-9-16(19)10-8-14)6-11-17-12-15-4-2-3-5-18(15)20-17/h2-10,12,20H,11H2,1H3
InChIKeyVSWOPBWJADFKQS-UHFFFAOYSA-N
MW281.79 g/mol
LogP5.47
Rot. Bonds3

About 2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole

2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole (PubChem CID 172832789) has the molecular formula C18H16ClN and a molecular weight of 281.79 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole
PubChem CID172832789
Molecular FormulaC18H16ClN
Molecular Weight281.79 g/mol
Exact Mass281.10
IUPAC Name2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole
SMILESCC(=CCc1cc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN/c1-13(14-7-9-16(19)10-8-14)6-11-17-12-15-4-2-3-5-18(15)20-17/h2-10,12,20H,11H2,1H3
InChIKeyVSWOPBWJADFKQS-UHFFFAOYSA-N
XLogP5.47
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.79
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole?
The IUPAC name of 2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole (CID 172832789) is 2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole.
What is the SMILES notation for 2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole?
The canonical SMILES for 2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole is CC(=CCc1cc2ccccc2[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole?
The InChIKey is VSWOPBWJADFKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN/c1-13(14-7-9-16(19)10-8-14)6-11-17-12-15-4-2-3-5-18(15)20-17/h2-10,12,20H,11H2,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole?
2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole has a molecular weight of 281.79 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)but-2-enyl]-1H-indole is sourced from PubChem (CID 172832789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).