(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile

C17H13N3 — CID 122705616

IUPAC(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile
SMILESC/C(C#N)=C\c1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C17H13N3/c1-12(9-18)7-15-11-20-17-16(15)8-14(10-19-17)13-5-3-2-4-6-13/h2-8,10-11H,1H3,(H,19,20)/b12-7+
InChIKeyOIUOXKMREGRSTK-KPKJPENVSA-N
MW259.31 g/mol
LogP4.16
Rot. Bonds2

About (E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile

(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile (PubChem CID 122705616) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile
PubChem CID122705616
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile
SMILESC/C(C#N)=C\c1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C17H13N3/c1-12(9-18)7-15-11-20-17-16(15)8-14(10-19-17)13-5-3-2-4-6-13/h2-8,10-11H,1H3,(H,19,20)/b12-7+
InChIKeyOIUOXKMREGRSTK-KPKJPENVSA-N
XLogP4.16
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile (CID 122705616) is (E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile is C/C(C#N)=C\c1c[nH]c2ncc(-c3ccccc3)cc12.
What is the InChIKey of (E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile?
The InChIKey is OIUOXKMREGRSTK-KPKJPENVSA-N. The full InChI is InChI=1S/C17H13N3/c1-12(9-18)7-15-11-20-17-16(15)8-14(10-19-17)13-5-3-2-4-6-13/h2-8,10-11H,1H3,(H,19,20)/b12-7+.
What are the key properties of (E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile?
(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile has a molecular weight of 259.31 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 122705616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).