3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid

C23H16N2O4 — CID 69375976

IUPAC3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1c[nH]c2nc(OC(=O)c3ccccc3)ccc12)c1ccccc1
InChIInChI=1S/C23H16N2O4/c26-22(27)19(15-7-3-1-4-8-15)13-17-14-24-21-18(17)11-12-20(25-21)29-23(28)16-9-5-2-6-10-16/h1-14H,(H,24,25)(H,26,27)
InChIKeyHFKGUMSFEZVAJF-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.41
Rot. Bonds5

About 3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid

3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid (PubChem CID 69375976) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
PubChem CID69375976
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1c[nH]c2nc(OC(=O)c3ccccc3)ccc12)c1ccccc1
InChIInChI=1S/C23H16N2O4/c26-22(27)19(15-7-3-1-4-8-15)13-17-14-24-21-18(17)11-12-20(25-21)29-23(28)16-9-5-2-6-10-16/h1-14H,(H,24,25)(H,26,27)
InChIKeyHFKGUMSFEZVAJF-UHFFFAOYSA-N
XLogP4.41
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
CID 18400646
(E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 18400975
3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 73433751
(Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377627
2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69376605
(Z)-2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69377492
3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375311
(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 18400612
2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69374897
3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377019
2-(3,4-dimethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375111
3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69375115

Frequently Asked Questions

What is the IUPAC name of 3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
The IUPAC name of 3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid (CID 69375976) is 3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for 3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
The canonical SMILES for 3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid is O=C(O)C(=Cc1c[nH]c2nc(OC(=O)c3ccccc3)ccc12)c1ccccc1.
What is the InChIKey of 3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
The InChIKey is HFKGUMSFEZVAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4/c26-22(27)19(15-7-3-1-4-8-15)13-17-14-24-21-18(17)11-12-20(25-21)29-23(28)16-9-5-2-6-10-16/h1-14H,(H,24,25)(H,26,27).
What are the key properties of 3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid has a molecular weight of 384.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 69375976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).