3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile

C13H9ClN2O — CID 107919750

IUPAC3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(/C=C/C(=O)CCl)c2c1
InChIInChI=1S/C13H9ClN2O/c14-6-11(17)3-2-10-8-16-13-4-1-9(7-15)5-12(10)13/h1-5,8,16H,6H2/b3-2+
InChIKeyKBJCDIMKEJFAMW-NSCUHMNNSA-N
MW244.68 g/mol
LogP2.86
Rot. Bonds3

About 3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile

3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile (PubChem CID 107919750) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
PubChem CID107919750
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(/C=C/C(=O)CCl)c2c1
InChIInChI=1S/C13H9ClN2O/c14-6-11(17)3-2-10-8-16-13-4-1-9(7-15)5-12(10)13/h1-5,8,16H,6H2/b3-2+
InChIKeyKBJCDIMKEJFAMW-NSCUHMNNSA-N
XLogP2.86
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile (CID 107919750) is 3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(/C=C/C(=O)CCl)c2c1.
What is the InChIKey of 3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile?
The InChIKey is KBJCDIMKEJFAMW-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H9ClN2O/c14-6-11(17)3-2-10-8-16-13-4-1-9(7-15)5-12(10)13/h1-5,8,16H,6H2/b3-2+.
What are the key properties of 3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile?
3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile has a molecular weight of 244.68 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 107919750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).