(E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile

C17H19N3O3 — CID 118267462

IUPAC(E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile
SMILESCC(=O)/C(C#N)=C/Cc1c[nH]c2ncc(OCC(C)(C)O)cc12
InChIInChI=1S/C17H19N3O3/c1-11(21)12(7-18)4-5-13-8-19-16-15(13)6-14(9-20-16)23-10-17(2,3)22/h4,6,8-9,22H,5,10H2,1-3H3,(H,19,20)/b12-4+
InChIKeySOCIKWMORHVNAH-UUILKARUSA-N
MW313.36 g/mol
LogP2.29
Rot. Bonds6

About (E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile

(E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile (PubChem CID 118267462) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile
PubChem CID118267462
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile
SMILESCC(=O)/C(C#N)=C/Cc1c[nH]c2ncc(OCC(C)(C)O)cc12
InChIInChI=1S/C17H19N3O3/c1-11(21)12(7-18)4-5-13-8-19-16-15(13)6-14(9-20-16)23-10-17(2,3)22/h4,6,8-9,22H,5,10H2,1-3H3,(H,19,20)/b12-4+
InChIKeySOCIKWMORHVNAH-UUILKARUSA-N
XLogP2.29
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile?
The IUPAC name of (E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile (CID 118267462) is (E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile.
What is the SMILES notation for (E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile?
The canonical SMILES for (E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile is CC(=O)/C(C#N)=C/Cc1c[nH]c2ncc(OCC(C)(C)O)cc12.
What is the InChIKey of (E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile?
The InChIKey is SOCIKWMORHVNAH-UUILKARUSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11(21)12(7-18)4-5-13-8-19-16-15(13)6-14(9-20-16)23-10-17(2,3)22/h4,6,8-9,22H,5,10H2,1-3H3,(H,19,20)/b12-4+.
What are the key properties of (E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile?
(E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile has a molecular weight of 313.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile is sourced from PubChem (CID 118267462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).