2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile

C15H15N5 — CID 118267573

IUPAC2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile
SMILESCC(C)Nc1cnc2[nH]cc(CC=C(C#N)C#N)c2c1
InChIInChI=1S/C15H15N5/c1-10(2)20-13-5-14-12(4-3-11(6-16)7-17)8-18-15(14)19-9-13/h3,5,8-10,20H,4H2,1-2H3,(H,18,19)
InChIKeyLHNWGTBSJGIDQG-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.90
Rot. Bonds4

About 2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile

2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile (PubChem CID 118267573) has the molecular formula C15H15N5 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile
PubChem CID118267573
Molecular FormulaC15H15N5
Molecular Weight265.32 g/mol
Exact Mass265.13
IUPAC Name2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile
SMILESCC(C)Nc1cnc2[nH]cc(CC=C(C#N)C#N)c2c1
InChIInChI=1S/C15H15N5/c1-10(2)20-13-5-14-12(4-3-11(6-16)7-17)8-18-15(14)19-9-13/h3,5,8-10,20H,4H2,1-2H3,(H,18,19)
InChIKeyLHNWGTBSJGIDQG-UHFFFAOYSA-N
XLogP2.90
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile?
The IUPAC name of 2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile (CID 118267573) is 2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile?
The canonical SMILES for 2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile is CC(C)Nc1cnc2[nH]cc(CC=C(C#N)C#N)c2c1.
What is the InChIKey of 2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile?
The InChIKey is LHNWGTBSJGIDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5/c1-10(2)20-13-5-14-12(4-3-11(6-16)7-17)8-18-15(14)19-9-13/h3,5,8-10,20H,4H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile?
2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile has a molecular weight of 265.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile is sourced from PubChem (CID 118267573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).