2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C16H12ClN3O2 — CID 69375996

IUPAC2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2ncccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H12ClN3O2/c17-13-7-9(3-4-14(13)21)12(15(18)22)6-10-8-20-16-11(10)2-1-5-19-16/h1-8,21H,(H2,18,22)(H,19,20)
InChIKeyISLGWHYKLQFXQX-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.95
Rot. Bonds3

About 2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 69375996) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID69375996
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2ncccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H12ClN3O2/c17-13-7-9(3-4-14(13)21)12(15(18)22)6-10-8-20-16-11(10)2-1-5-19-16/h1-8,21H,(H2,18,22)(H,19,20)
InChIKeyISLGWHYKLQFXQX-UHFFFAOYSA-N
XLogP2.95
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 69375996) is 2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is NC(=O)C(=Cc1c[nH]c2ncccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is ISLGWHYKLQFXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-13-7-9(3-4-14(13)21)12(15(18)22)6-10-8-20-16-11(10)2-1-5-19-16/h1-8,21H,(H2,18,22)(H,19,20).
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 313.74 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 69375996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).