3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile

C14H12ClN3O — CID 175220156

IUPAC3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile
SMILESCCC#N.N#CCC(=O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C11H7ClN2O.C3H5N/c12-7-1-2-8-9(11(15)3-4-13)6-14-10(8)5-7;1-2-3-4/h1-2,5-6,14H,3H2;2H2,1H3
InChIKeyIONKWHUUZBIFEL-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.84
Rot. Bonds2

About 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile

3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile (PubChem CID 175220156) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile.

Molecular Properties

Compound Name3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile
PubChem CID175220156
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile
SMILESCCC#N.N#CCC(=O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C11H7ClN2O.C3H5N/c12-7-1-2-8-9(11(15)3-4-13)6-14-10(8)5-7;1-2-3-4/h1-2,5-6,14H,3H2;2H2,1H3
InChIKeyIONKWHUUZBIFEL-UHFFFAOYSA-N
XLogP3.84
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-1H-indol-3-yl)heptan-1-one
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CID 170645729
CID 170645729
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CID 22556709
N-butan-2-yl-6-chloro-1H-indole-3-carboxamide
CID 113206344
(3-bromo-5-chlorophenyl)-(6-chloro-1H-indol-3-yl)methanone
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6-chloro-1H-indole-3-carbonitrile
CID 34177040
N-benzyl-6-chloro-N-propan-2-yl-1H-indole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile?
The IUPAC name of 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile (CID 175220156) is 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile.
What is the SMILES notation for 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile?
The canonical SMILES for 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile is CCC#N.N#CCC(=O)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile?
The InChIKey is IONKWHUUZBIFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O.C3H5N/c12-7-1-2-8-9(11(15)3-4-13)6-14-10(8)5-7;1-2-3-4/h1-2,5-6,14H,3H2;2H2,1H3.
What are the key properties of 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile?
3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile has a molecular weight of 273.72 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile is sourced from PubChem (CID 175220156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).