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

C25H28ClN5O2 — CID 162469809

IUPAC[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C25H28ClN5O2/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/h3-4,7-8,13,15,18,22,27H,1-2,5-6,9-12,14H2,(H,28,29)
InChIKeyXXWHFJHUFNORAF-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.08
Rot. Bonds3

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

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone (PubChem CID 162469809) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 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-piperidin-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-piperidin-4-ylpiperazin-1-yl)methanone
PubChem CID162469809
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C25H28ClN5O2/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/h3-4,7-8,13,15,18,22,27H,1-2,5-6,9-12,14H2,(H,28,29)
InChIKeyXXWHFJHUFNORAF-UHFFFAOYSA-N
XLogP3.08
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 162469985
[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 159058083
[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 158311600
(4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 161272637
[5-chloro-7-(1,6-naphthyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 161073272
(R)-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanol
CID 166789421
[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 157341202
5-chloro-N-(2-methylpiperidin-4-yl)-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 166789224
[5-chloro-7-[6-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 157070011
[(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 157332850
[5-chloro-7-(7-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 157341200
[(2R)-7-(2-anilino-4-pyridinyl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 160791416

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-piperidin-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-piperidin-4-ylpiperazin-1-yl)methanone (CID 162469809) is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-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-piperidin-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-piperidin-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-piperidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is XXWHFJHUFNORAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/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/h3-4,7-8,13,15,18,22,27H,1-2,5-6,9-12,14H2,(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-piperidin-4-ylpiperazin-1-yl)methanone?
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 465.99 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 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-piperidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 162469809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).