2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

C16H17N3O2 — CID 23074610

IUPAC2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(C)c2c(C#N)c(C=O)n(CC3CCCO3)c2n1
InChIInChI=1S/C16H17N3O2/c1-10-6-11(2)18-16-15(10)13(7-17)14(9-20)19(16)8-12-4-3-5-21-12/h6,9,12H,3-5,8H2,1-2H3
InChIKeyRQLINGMPVBZRGG-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.52
Rot. Bonds3

About 2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 23074610) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID23074610
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(C)c2c(C#N)c(C=O)n(CC3CCCO3)c2n1
InChIInChI=1S/C16H17N3O2/c1-10-6-11(2)18-16-15(10)13(7-17)14(9-20)19(16)8-12-4-3-5-21-12/h6,9,12H,3-5,8H2,1-2H3
InChIKeyRQLINGMPVBZRGG-UHFFFAOYSA-N
XLogP2.52
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 23074610) is 2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc(C)c2c(C#N)c(C=O)n(CC3CCCO3)c2n1.
What is the InChIKey of 2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is RQLINGMPVBZRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-6-11(2)18-16-15(10)13(7-17)14(9-20)19(16)8-12-4-3-5-21-12/h6,9,12H,3-5,8H2,1-2H3.
What are the key properties of 2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 23074610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).