2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C20H22N4O2 — CID 134811106

IUPAC2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2c[nH]c3ncc(-c4cccc(O)c4)cc23)CC1
InChIInChI=1S/C20H22N4O2/c1-23-5-7-24(8-6-23)19(26)11-16-13-22-20-18(16)10-15(12-21-20)14-3-2-4-17(25)9-14/h2-4,9-10,12-13,25H,5-8,11H2,1H3,(H,21,22)
InChIKeyQZBDFTACVXPAHF-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.25
Rot. Bonds3

About 2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 134811106) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID134811106
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2c[nH]c3ncc(-c4cccc(O)c4)cc23)CC1
InChIInChI=1S/C20H22N4O2/c1-23-5-7-24(8-6-23)19(26)11-16-13-22-20-18(16)10-15(12-21-20)14-3-2-4-17(25)9-14/h2-4,9-10,12-13,25H,5-8,11H2,1H3,(H,21,22)
InChIKeyQZBDFTACVXPAHF-UHFFFAOYSA-N
XLogP2.25
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 134811106) is 2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2c[nH]c3ncc(-c4cccc(O)c4)cc23)CC1.
What is the InChIKey of 2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QZBDFTACVXPAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-23-5-7-24(8-6-23)19(26)11-16-13-22-20-18(16)10-15(12-21-20)14-3-2-4-17(25)9-14/h2-4,9-10,12-13,25H,5-8,11H2,1H3,(H,21,22).
What are the key properties of 2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 350.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 134811106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).