2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol

C26H27ClN4O — CID 154677753

IUPAC2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(Cl)c5)c4c3)cc2)CC1
InChIInChI=1S/C26H27ClN4O/c27-23-3-1-2-21(14-23)25-17-29-26-24(25)15-22(16-28-26)20-6-4-19(5-7-20)18-31-10-8-30(9-11-31)12-13-32/h1-7,14-17,32H,8-13,18H2,(H,28,29)
InChIKeyVZJUKEQMHBEIKH-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.66
Rot. Bonds6

About 2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol

2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol (PubChem CID 154677753) has the molecular formula C26H27ClN4O and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol
PubChem CID154677753
Molecular FormulaC26H27ClN4O
Molecular Weight446.98 g/mol
Exact Mass446.19
IUPAC Name2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(Cl)c5)c4c3)cc2)CC1
InChIInChI=1S/C26H27ClN4O/c27-23-3-1-2-21(14-23)25-17-29-26-24(25)15-22(16-28-26)20-6-4-19(5-7-20)18-31-10-8-30(9-11-31)12-13-32/h1-7,14-17,32H,8-13,18H2,(H,28,29)
InChIKeyVZJUKEQMHBEIKH-UHFFFAOYSA-N
XLogP4.66
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol (CID 154677753) is 2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol is OCCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(Cl)c5)c4c3)cc2)CC1.
What is the InChIKey of 2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol?
The InChIKey is VZJUKEQMHBEIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O/c27-23-3-1-2-21(14-23)25-17-29-26-24(25)15-22(16-28-26)20-6-4-19(5-7-20)18-31-10-8-30(9-11-31)12-13-32/h1-7,14-17,32H,8-13,18H2,(H,28,29).
What are the key properties of 2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol?
2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 446.98 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 154677753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).