(E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide

C25H21N3O2 — CID 155551706

IUPAC(E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C25H21N3O2/c29-24(26-14-17-6-8-23-20(12-17)10-11-30-23)9-7-18-13-21-22(16-28-25(21)27-15-18)19-4-2-1-3-5-19/h1-9,12-13,15-16H,10-11,14H2,(H,26,29)(H,27,28)/b9-7+
InChIKeyGGPYXPUQPJETOE-VQHVLOKHSA-N
MW395.46 g/mol
LogP4.49
Rot. Bonds5

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

(E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (PubChem CID 155551706) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
PubChem CID155551706
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name(E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C25H21N3O2/c29-24(26-14-17-6-8-23-20(12-17)10-11-30-23)9-7-18-13-21-22(16-28-25(21)27-15-18)19-4-2-1-3-5-19/h1-9,12-13,15-16H,10-11,14H2,(H,26,29)(H,27,28)/b9-7+
InChIKeyGGPYXPUQPJETOE-VQHVLOKHSA-N
XLogP4.49
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
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 (E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (CID 155551706) is (E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2c(c1)CCO2.
What is the InChIKey of (E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The InChIKey is GGPYXPUQPJETOE-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H21N3O2/c29-24(26-14-17-6-8-23-20(12-17)10-11-30-23)9-7-18-13-21-22(16-28-25(21)27-15-18)19-4-2-1-3-5-19/h1-9,12-13,15-16H,10-11,14H2,(H,26,29)(H,27,28)/b9-7+.
What are the key properties of (E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
(E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide has a molecular weight of 395.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is sourced from PubChem (CID 155551706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).