1-acetyl-2-chloroindole-3-carbonitrile

C11H7ClN2O — CID 67060642

IUPAC1-acetyl-2-chloroindole-3-carbonitrile
SMILESCC(=O)n1c(Cl)c(C#N)c2ccccc21
InChIInChI=1S/C11H7ClN2O/c1-7(15)14-10-5-3-2-4-8(10)9(6-13)11(14)12/h2-5H,1H3
InChIKeyFSJZOJIUQSBDQN-UHFFFAOYSA-N
MW218.64 g/mol
LogP2.83
Rot. Bonds

About 1-acetyl-2-chloroindole-3-carbonitrile

1-acetyl-2-chloroindole-3-carbonitrile (PubChem CID 67060642) has the molecular formula C11H7ClN2O and a molecular weight of 218.64 g/mol. Its IUPAC name is 1-acetyl-2-chloroindole-3-carbonitrile.

Molecular Properties

Compound Name1-acetyl-2-chloroindole-3-carbonitrile
PubChem CID67060642
Molecular FormulaC11H7ClN2O
Molecular Weight218.64 g/mol
Exact Mass218.02
IUPAC Name1-acetyl-2-chloroindole-3-carbonitrile
SMILESCC(=O)n1c(Cl)c(C#N)c2ccccc21
InChIInChI=1S/C11H7ClN2O/c1-7(15)14-10-5-3-2-4-8(10)9(6-13)11(14)12/h2-5H,1H3
InChIKeyFSJZOJIUQSBDQN-UHFFFAOYSA-N
XLogP2.83
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-chloroindole-3-carbonitrile?
The IUPAC name of 1-acetyl-2-chloroindole-3-carbonitrile (CID 67060642) is 1-acetyl-2-chloroindole-3-carbonitrile.
What is the SMILES notation for 1-acetyl-2-chloroindole-3-carbonitrile?
The canonical SMILES for 1-acetyl-2-chloroindole-3-carbonitrile is CC(=O)n1c(Cl)c(C#N)c2ccccc21.
What is the InChIKey of 1-acetyl-2-chloroindole-3-carbonitrile?
The InChIKey is FSJZOJIUQSBDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O/c1-7(15)14-10-5-3-2-4-8(10)9(6-13)11(14)12/h2-5H,1H3.
What are the key properties of 1-acetyl-2-chloroindole-3-carbonitrile?
1-acetyl-2-chloroindole-3-carbonitrile has a molecular weight of 218.64 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-chloroindole-3-carbonitrile is sourced from PubChem (CID 67060642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).