3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile

C22H14N4O — CID 126616759

IUPAC3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile
SMILESN#CC1(c2cccc(-c3ncnc4[nH]ccc34)c2)CC(=O)c2ccccc21
InChIInChI=1S/C22H14N4O/c23-12-22(11-19(27)16-6-1-2-7-18(16)22)15-5-3-4-14(10-15)20-17-8-9-24-21(17)26-13-25-20/h1-10,13H,11H2,(H,24,25,26)
InChIKeyCXMHAEGOLSYZCR-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.02
Rot. Bonds2

About 3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile

3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile (PubChem CID 126616759) has the molecular formula C22H14N4O and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile.

Molecular Properties

Compound Name3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile
PubChem CID126616759
Molecular FormulaC22H14N4O
Molecular Weight350.38 g/mol
Exact Mass350.12
IUPAC Name3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile
SMILESN#CC1(c2cccc(-c3ncnc4[nH]ccc34)c2)CC(=O)c2ccccc21
InChIInChI=1S/C22H14N4O/c23-12-22(11-19(27)16-6-1-2-7-18(16)22)15-5-3-4-14(10-15)20-17-8-9-24-21(17)26-13-25-20/h1-10,13H,11H2,(H,24,25,26)
InChIKeyCXMHAEGOLSYZCR-UHFFFAOYSA-N
XLogP4.02
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile?
The IUPAC name of 3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile (CID 126616759) is 3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile.
What is the SMILES notation for 3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile?
The canonical SMILES for 3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile is N#CC1(c2cccc(-c3ncnc4[nH]ccc34)c2)CC(=O)c2ccccc21.
What is the InChIKey of 3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile?
The InChIKey is CXMHAEGOLSYZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O/c23-12-22(11-19(27)16-6-1-2-7-18(16)22)15-5-3-4-14(10-15)20-17-8-9-24-21(17)26-13-25-20/h1-10,13H,11H2,(H,24,25,26).
What are the key properties of 3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile?
3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile has a molecular weight of 350.38 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2H-indene-1-carbonitrile is sourced from PubChem (CID 126616759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).