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

C21H24N4O2 — CID 134809663

IUPAC2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(-c2cnc3[nH]cc(CC(=O)N4CCN(C)CC4)c3c2)c1
InChIInChI=1S/C21H24N4O2/c1-24-6-8-25(9-7-24)20(26)12-17-14-23-21-19(17)11-16(13-22-21)15-4-3-5-18(10-15)27-2/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,22,23)
InChIKeyDKOKJCIGXOISTH-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.56
Rot. Bonds4

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

2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 134809663) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID134809663
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(-c2cnc3[nH]cc(CC(=O)N4CCN(C)CC4)c3c2)c1
InChIInChI=1S/C21H24N4O2/c1-24-6-8-25(9-7-24)20(26)12-17-14-23-21-19(17)11-16(13-22-21)15-4-3-5-18(10-15)27-2/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,22,23)
InChIKeyDKOKJCIGXOISTH-UHFFFAOYSA-N
XLogP2.56
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 134809663) is 2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1cccc(-c2cnc3[nH]cc(CC(=O)N4CCN(C)CC4)c3c2)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is DKOKJCIGXOISTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-24-6-8-25(9-7-24)20(26)12-17-14-23-21-19(17)11-16(13-22-21)15-4-3-5-18(10-15)27-2/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,22,23).
What are the key properties of 2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 364.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 134809663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).