2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile

C14H11N3O2 — CID 3920633

IUPAC2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile
SMILESCC(=O)CC1(C(C#N)C#N)C(=O)Nc2ccccc21
InChIInChI=1S/C14H11N3O2/c1-9(18)6-14(10(7-15)8-16)11-4-2-3-5-12(11)17-13(14)19/h2-5,10H,6H2,1H3,(H,17,19)
InChIKeyGRPKWIRWYMIOIE-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.52
Rot. Bonds3

About 2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile

2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile (PubChem CID 3920633) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile.

Molecular Properties

Compound Name2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile
PubChem CID3920633
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile
SMILESCC(=O)CC1(C(C#N)C#N)C(=O)Nc2ccccc21
InChIInChI=1S/C14H11N3O2/c1-9(18)6-14(10(7-15)8-16)11-4-2-3-5-12(11)17-13(14)19/h2-5,10H,6H2,1H3,(H,17,19)
InChIKeyGRPKWIRWYMIOIE-UHFFFAOYSA-N
XLogP1.52
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile?
The IUPAC name of 2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile (CID 3920633) is 2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile.
What is the SMILES notation for 2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile?
The canonical SMILES for 2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile is CC(=O)CC1(C(C#N)C#N)C(=O)Nc2ccccc21.
What is the InChIKey of 2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile?
The InChIKey is GRPKWIRWYMIOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-9(18)6-14(10(7-15)8-16)11-4-2-3-5-12(11)17-13(14)19/h2-5,10H,6H2,1H3,(H,17,19).
What are the key properties of 2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile?
2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile has a molecular weight of 253.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(2-oxopropyl)-1H-indol-3-yl]propanedinitrile is sourced from PubChem (CID 3920633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).