(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide

C18H15Cl2N3O — CID 86301299

IUPAC(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide
SMILESCC/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(Cl)c3c2)ccc1Cl
InChIInChI=1S/C18H15Cl2N3O/c1-2-3-4-17(24)23-16-8-11(5-6-14(16)19)12-7-13-15(20)10-22-18(13)21-9-12/h3-10H,2H2,1H3,(H,21,22)(H,23,24)/b4-3+
InChIKeyXFBRRNUKRMGCDT-ONEGZZNKSA-N
MW360.24 g/mol
LogP5.44
Rot. Bonds4

About (E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide

(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide (PubChem CID 86301299) has the molecular formula C18H15Cl2N3O and a molecular weight of 360.24 g/mol. Its IUPAC name is (E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide
PubChem CID86301299
Molecular FormulaC18H15Cl2N3O
Molecular Weight360.24 g/mol
Exact Mass359.06
IUPAC Name(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide
SMILESCC/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(Cl)c3c2)ccc1Cl
InChIInChI=1S/C18H15Cl2N3O/c1-2-3-4-17(24)23-16-8-11(5-6-14(16)19)12-7-13-15(20)10-22-18(13)21-9-12/h3-10H,2H2,1H3,(H,21,22)(H,23,24)/b4-3+
InChIKeyXFBRRNUKRMGCDT-ONEGZZNKSA-N
XLogP5.44
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.24
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide?
The IUPAC name of (E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide (CID 86301299) is (E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide.
What is the SMILES notation for (E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide?
The canonical SMILES for (E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide is CC/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(Cl)c3c2)ccc1Cl.
What is the InChIKey of (E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide?
The InChIKey is XFBRRNUKRMGCDT-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H15Cl2N3O/c1-2-3-4-17(24)23-16-8-11(5-6-14(16)19)12-7-13-15(20)10-22-18(13)21-9-12/h3-10H,2H2,1H3,(H,21,22)(H,23,24)/b4-3+.
What are the key properties of (E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide?
(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide has a molecular weight of 360.24 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide is sourced from PubChem (CID 86301299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).