1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride

C17H24ClN5O — CID 120994990

IUPAC1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C17H23N5O.ClH/c23-16(10-13-11-20-17-15(13)2-1-4-19-17)22-7-3-14(12-22)21-8-5-18-6-9-21;/h1-2,4,11,14,18H,3,5-10,12H2,(H,19,20);1H
InChIKeyPYBHBUMCKLBSAS-UHFFFAOYSA-N
MW349.87 g/mol
LogP1.03
Rot. Bonds3

About 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride

1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride (PubChem CID 120994990) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
PubChem CID120994990
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC Name1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C17H23N5O.ClH/c23-16(10-13-11-20-17-15(13)2-1-4-19-17)22-7-3-14(12-22)21-8-5-18-6-9-21;/h1-2,4,11,14,18H,3,5-10,12H2,(H,19,20);1H
InChIKeyPYBHBUMCKLBSAS-UHFFFAOYSA-N
XLogP1.03
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 154703711
2-(2-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996651
2-[4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]morpholin-2-yl]acetic acid
CID 120527820
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
CID 119663151
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
N-(2-aminoethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480845
(1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one
CID 100627987
2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995158
1-(3-morpholin-4-ylsulfonylazetidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 75474099
2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
CID 129342694
N-(2-piperazin-1-ylethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 119447098
2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120996180

Frequently Asked Questions

What is the IUPAC name of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride?
The IUPAC name of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride (CID 120994990) is 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride is Cl.O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride?
The InChIKey is PYBHBUMCKLBSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.ClH/c23-16(10-13-11-20-17-15(13)2-1-4-19-17)22-7-3-14(12-22)21-8-5-18-6-9-21;/h1-2,4,11,14,18H,3,5-10,12H2,(H,19,20);1H.
What are the key properties of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride?
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride has a molecular weight of 349.87 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride is sourced from PubChem (CID 120994990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).