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

C16H12ClN3O — CID 85472324

IUPACN-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1
InChIInChI=1S/C16H12ClN3O/c1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11/h2-9H,1H2,(H,18,19)(H,20,21)
InChIKeyHUFYIJJOYHBFHQ-UHFFFAOYSA-N
MW297.75 g/mol
LogP4.01
Rot. Bonds3

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

N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (PubChem CID 85472324) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
PubChem CID85472324
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC NameN-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1
InChIInChI=1S/C16H12ClN3O/c1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11/h2-9H,1H2,(H,18,19)(H,20,21)
InChIKeyHUFYIJJOYHBFHQ-UHFFFAOYSA-N
XLogP4.01
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 54.01
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 N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (CID 85472324) is N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.
What is the InChIKey of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The InChIKey is HUFYIJJOYHBFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11/h2-9H,1H2,(H,18,19)(H,20,21).
What are the key properties of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide has a molecular weight of 297.75 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 85472324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).