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

C21H24N4O2 — CID 134807024

IUPAC2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2c[nH]c3ncc(-c4ccc(CO)cc4)cc23)CC1
InChIInChI=1S/C21H24N4O2/c1-24-6-8-25(9-7-24)20(27)11-18-13-23-21-19(18)10-17(12-22-21)16-4-2-15(14-26)3-5-16/h2-5,10,12-13,26H,6-9,11,14H2,1H3,(H,22,23)
InChIKeySDDBTCBZLCKOQR-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.04
Rot. Bonds4

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

2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 134807024) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID134807024
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2c[nH]c3ncc(-c4ccc(CO)cc4)cc23)CC1
InChIInChI=1S/C21H24N4O2/c1-24-6-8-25(9-7-24)20(27)11-18-13-23-21-19(18)10-17(12-22-21)16-4-2-15(14-26)3-5-16/h2-5,10,12-13,26H,6-9,11,14H2,1H3,(H,22,23)
InChIKeySDDBTCBZLCKOQR-UHFFFAOYSA-N
XLogP2.04
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 134807024) is 2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2c[nH]c3ncc(-c4ccc(CO)cc4)cc23)CC1.
What is the InChIKey of 2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is SDDBTCBZLCKOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-24-6-8-25(9-7-24)20(27)11-18-13-23-21-19(18)10-17(12-22-21)16-4-2-15(14-26)3-5-16/h2-5,10,12-13,26H,6-9,11,14H2,1H3,(H,22,23).
What are the key properties of 2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[5-[4-(hydroxymethyl)phenyl]-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 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 134807024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).