[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C25H22ClN5O2 — CID 157215219

IUPAC[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H22ClN5O2/c26-17-13-16-14-22(25(32)31-11-9-30(10-12-31)18-1-5-27-6-2-18)33-23(16)21(15-17)19-3-7-28-24-20(19)4-8-29-24/h1-8,13,15,22H,9-12,14H2,(H,28,29)
InChIKeyASIKNVYINZEACC-UHFFFAOYSA-N
MW459.94 g/mol
LogP3.93
Rot. Bonds3

About [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 157215219) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID157215219
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H22ClN5O2/c26-17-13-16-14-22(25(32)31-11-9-30(10-12-31)18-1-5-27-6-2-18)33-23(16)21(15-17)19-3-7-28-24-20(19)4-8-29-24/h1-8,13,15,22H,9-12,14H2,(H,28,29)
InChIKeyASIKNVYINZEACC-UHFFFAOYSA-N
XLogP3.93
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 157215219) is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is ASIKNVYINZEACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c26-17-13-16-14-22(25(32)31-11-9-30(10-12-31)18-1-5-27-6-2-18)33-23(16)21(15-17)19-3-7-28-24-20(19)4-8-29-24/h1-8,13,15,22H,9-12,14H2,(H,28,29).
What are the key properties of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 459.94 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 157215219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).