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

C26H29ClN4O2 — CID 157201884

IUPAC[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H29ClN4O2/c27-18-14-17-15-23(26(32)31-12-6-19(7-13-31)30-10-2-1-3-11-30)33-24(17)22(16-18)20-4-8-28-25-21(20)5-9-29-25/h4-5,8-9,14,16,19,23H,1-3,6-7,10-13,15H2,(H,28,29)
InChIKeyAQWURJAWCLOCOE-UHFFFAOYSA-N
MW465.00 g/mol
LogP4.66
Rot. Bonds3

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

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 157201884) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 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-1-ylpiperidin-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-1-ylpiperidin-1-yl)methanone
PubChem CID157201884
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H29ClN4O2/c27-18-14-17-15-23(26(32)31-12-6-19(7-13-31)30-10-2-1-3-11-30)33-24(17)22(16-18)20-4-8-28-25-21(20)5-9-29-25/h4-5,8-9,14,16,19,23H,1-3,6-7,10-13,15H2,(H,28,29)
InChIKeyAQWURJAWCLOCOE-UHFFFAOYSA-N
XLogP4.66
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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-1-ylpiperidin-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-1-ylpiperidin-1-yl)methanone (CID 157201884) is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-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-1-ylpiperidin-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-1-ylpiperidin-1-yl)methanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(N2CCCCC2)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-1-ylpiperidin-1-yl)methanone?
The InChIKey is AQWURJAWCLOCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c27-18-14-17-15-23(26(32)31-12-6-19(7-13-31)30-10-2-1-3-11-30)33-24(17)22(16-18)20-4-8-28-25-21(20)5-9-29-25/h4-5,8-9,14,16,19,23H,1-3,6-7,10-13,15H2,(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-1-ylpiperidin-1-yl)methanone?
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 465.00 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 157201884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).