3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile

C16H12N4O — CID 56948376

IUPAC3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1ccc3c(n1)CNC3)C(=O)N2
InChIInChI=1S/C16H12N4O/c17-6-9-1-3-12-11(5-9)15(16(21)20-12)13-4-2-10-7-18-8-14(10)19-13/h1-5,15,18H,7-8H2,(H,20,21)
InChIKeyPJTRJWLBKLLMIR-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.64
Rot. Bonds1

About 3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile

3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile (PubChem CID 56948376) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile.

Molecular Properties

Compound Name3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile
PubChem CID56948376
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1ccc3c(n1)CNC3)C(=O)N2
InChIInChI=1S/C16H12N4O/c17-6-9-1-3-12-11(5-9)15(16(21)20-12)13-4-2-10-7-18-8-14(10)19-13/h1-5,15,18H,7-8H2,(H,20,21)
InChIKeyPJTRJWLBKLLMIR-UHFFFAOYSA-N
XLogP1.64
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile?
The IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile (CID 56948376) is 3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile.
What is the SMILES notation for 3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile?
The canonical SMILES for 3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile is N#Cc1ccc2c(c1)C(c1ccc3c(n1)CNC3)C(=O)N2.
What is the InChIKey of 3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile?
The InChIKey is PJTRJWLBKLLMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-6-9-1-3-12-11(5-9)15(16(21)20-12)13-4-2-10-7-18-8-14(10)19-13/h1-5,15,18H,7-8H2,(H,20,21).
What are the key properties of 3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile?
3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile is sourced from PubChem (CID 56948376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).