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

C28H27N5O — CID 46236047

IUPAC1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIInChI=1S/C28H27N5O/c1-19(34)33-12-10-32(11-13-33)18-20-2-4-21(5-3-20)24-15-25-26(17-31-28(25)30-16-24)22-6-7-27-23(14-22)8-9-29-27/h2-9,14-17,29H,10-13,18H2,1H3,(H,30,31)
InChIKeyIBZLPDSAIOZFSV-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.04
Rot. Bonds4

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

1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 46236047) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID46236047
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIInChI=1S/C28H27N5O/c1-19(34)33-12-10-32(11-13-33)18-20-2-4-21(5-3-20)24-15-25-26(17-31-28(25)30-16-24)22-6-7-27-23(14-22)8-9-29-27/h2-9,14-17,29H,10-13,18H2,1H3,(H,30,31)
InChIKeyIBZLPDSAIOZFSV-UHFFFAOYSA-N
XLogP5.04
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone (CID 46236047) is 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is IBZLPDSAIOZFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-19(34)33-12-10-32(11-13-33)18-20-2-4-21(5-3-20)24-15-25-26(17-31-28(25)30-16-24)22-6-7-27-23(14-22)8-9-29-27/h2-9,14-17,29H,10-13,18H2,1H3,(H,30,31).
What are the key properties of 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 449.56 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46236047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).