(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C16H11N5O — CID 123655456

IUPAC(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILES[C-]#[N+]c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cn1
InChIInChI=1S/C16H11N5O/c1-18-15-5-3-10(7-19-15)12-6-13-11(2-4-14(17)22)8-20-16(13)21-9-12/h2-9H,(H2,17,22)(H,20,21)/b4-2+
InChIKeyJSUHYXKFCSLLIQ-DUXPYHPUSA-N
MW289.30 g/mol
LogP2.67
Rot. Bonds3

About (E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 123655456) has the molecular formula C16H11N5O and a molecular weight of 289.30 g/mol. Its IUPAC name is (E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID123655456
Molecular FormulaC16H11N5O
Molecular Weight289.30 g/mol
Exact Mass289.10
IUPAC Name(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILES[C-]#[N+]c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cn1
InChIInChI=1S/C16H11N5O/c1-18-15-5-3-10(7-19-15)12-6-13-11(2-4-14(17)22)8-20-16(13)21-9-12/h2-9H,(H2,17,22)(H,20,21)/b4-2+
InChIKeyJSUHYXKFCSLLIQ-DUXPYHPUSA-N
XLogP2.67
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 123655456) is (E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is [C-]#[N+]c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cn1.
What is the InChIKey of (E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is JSUHYXKFCSLLIQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H11N5O/c1-18-15-5-3-10(7-19-15)12-6-13-11(2-4-14(17)22)8-20-16(13)21-9-12/h2-9H,(H2,17,22)(H,20,21)/b4-2+.
What are the key properties of (E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 289.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 123655456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).