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

C26H26N4O — CID 141403762

IUPAC1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccccc5)c4c3)cc2)CC1
InChIInChI=1S/C26H26N4O/c1-19(31)30-13-11-29(12-14-30)18-20-7-9-21(10-8-20)23-15-24-25(17-28-26(24)27-16-23)22-5-3-2-4-6-22/h2-10,15-17H,11-14,18H2,1H3,(H,27,28)
InChIKeyQYHDYKDHJSAZPU-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.56
Rot. Bonds4

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

1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 141403762) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID141403762
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccccc5)c4c3)cc2)CC1
InChIInChI=1S/C26H26N4O/c1-19(31)30-13-11-29(12-14-30)18-20-7-9-21(10-8-20)23-15-24-25(17-28-26(24)27-16-23)22-5-3-2-4-6-22/h2-10,15-17H,11-14,18H2,1H3,(H,27,28)
InChIKeyQYHDYKDHJSAZPU-UHFFFAOYSA-N
XLogP4.56
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648400
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 155794913
methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 11501462
3-(1H-indazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765268
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705
N-[[3-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-hydroxyacetamide
CID 90028027
2-amino-N-[[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]acetamide
CID 90071324
3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765088
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
CID 11613560
1-benzyl-N-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
CID 71679960
[3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-piperazin-1-ylmethanone
CID 141325162
3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765176

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone (CID 141403762) is 1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccccc5)c4c3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is QYHDYKDHJSAZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-19(31)30-13-11-29(12-14-30)18-20-7-9-21(10-8-20)23-15-24-25(17-28-26(24)27-16-23)22-5-3-2-4-6-22/h2-10,15-17H,11-14,18H2,1H3,(H,27,28).
What are the key properties of 1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 410.52 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 141403762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).