1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one

C26H33ClN6O — CID 171572308

IUPAC1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one
SMILESCCc1cnc2[nH]cc(-c3cccc(N4CCN(CCCN5CCNCC5)CC4=O)c3)c2c1Cl
InChIInChI=1S/C26H33ClN6O/c1-2-19-16-29-26-24(25(19)27)22(17-30-26)20-5-3-6-21(15-20)33-14-13-32(18-23(33)34)10-4-9-31-11-7-28-8-12-31/h3,5-6,15-17,28H,2,4,7-14,18H2,1H3,(H,29,30)
InChIKeyKOVAHKCSKKSMOZ-UHFFFAOYSA-N
MW481.04 g/mol
LogP3.39
Rot. Bonds7

About 1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one

1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one (PubChem CID 171572308) has the molecular formula C26H33ClN6O and a molecular weight of 481.04 g/mol. Its IUPAC name is 1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one.

Molecular Properties

Compound Name1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one
PubChem CID171572308
Molecular FormulaC26H33ClN6O
Molecular Weight481.04 g/mol
Exact Mass480.24
IUPAC Name1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one
SMILESCCc1cnc2[nH]cc(-c3cccc(N4CCN(CCCN5CCNCC5)CC4=O)c3)c2c1Cl
InChIInChI=1S/C26H33ClN6O/c1-2-19-16-29-26-24(25(19)27)22(17-30-26)20-5-3-6-21(15-20)33-14-13-32(18-23(33)34)10-4-9-31-11-7-28-8-12-31/h3,5-6,15-17,28H,2,4,7-14,18H2,1H3,(H,29,30)
InChIKeyKOVAHKCSKKSMOZ-UHFFFAOYSA-N
XLogP3.39
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one
CID 171481125
1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one
CID 171482290
1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one
CID 177249426
3-[7-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171481260
2-chloro-8-ethyl-3-(3-piperazin-1-ylpropyl)quinoline
CID 170868293
4,5-dimethyl-N-[3-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide
CID 90253582
3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174301120
1-[3-(5-amino-1-methylpyrazol-4-yl)phenyl]-4-methylpiperazin-2-one
CID 117459711
1-(3-aminophenyl)-4-ethylpiperazin-2-one
CID 67479009
1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one
CID 57182738
4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one
CID 76900931
1-[3-(piperazin-1-ylmethyl)phenyl]piperazin-2-one
CID 117438752

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one?
The IUPAC name of 1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one (CID 171572308) is 1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one.
What is the SMILES notation for 1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one?
The canonical SMILES for 1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one is CCc1cnc2[nH]cc(-c3cccc(N4CCN(CCCN5CCNCC5)CC4=O)c3)c2c1Cl.
What is the InChIKey of 1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one?
The InChIKey is KOVAHKCSKKSMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O/c1-2-19-16-29-26-24(25(19)27)22(17-30-26)20-5-3-6-21(15-20)33-14-13-32(18-23(33)34)10-4-9-31-11-7-28-8-12-31/h3,5-6,15-17,28H,2,4,7-14,18H2,1H3,(H,29,30).
What are the key properties of 1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one?
1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one has a molecular weight of 481.04 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-4-(3-piperazin-1-ylpropyl)piperazin-2-one is sourced from PubChem (CID 171572308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).