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

C25H30ClN5O — CID 171481125

IUPAC1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one
SMILESCCc1c[nH]c2ncc(-c3cccc(N4CCN(CC5CCNCC5)CC4=O)c3)c(Cl)c12
InChIInChI=1S/C25H30ClN5O/c1-2-18-13-28-25-23(18)24(26)21(14-29-25)19-4-3-5-20(12-19)31-11-10-30(16-22(31)32)15-17-6-8-27-9-7-17/h3-5,12-14,17,27H,2,6-11,15-16H2,1H3,(H,28,29)
InChIKeyGGPBHHHJIHKNGU-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.09
Rot. Bonds5

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

1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one (PubChem CID 171481125) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one
PubChem CID171481125
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one
SMILESCCc1c[nH]c2ncc(-c3cccc(N4CCN(CC5CCNCC5)CC4=O)c3)c(Cl)c12
InChIInChI=1S/C25H30ClN5O/c1-2-18-13-28-25-23(18)24(26)21(14-29-25)19-4-3-5-20(12-19)31-11-10-30(16-22(31)32)15-17-6-8-27-9-7-17/h3-5,12-14,17,27H,2,6-11,15-16H2,1H3,(H,28,29)
InChIKeyGGPBHHHJIHKNGU-UHFFFAOYSA-N
XLogP4.09
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one?
The IUPAC name of 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one (CID 171481125) is 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one.
What is the SMILES notation for 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one?
The canonical SMILES for 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one is CCc1c[nH]c2ncc(-c3cccc(N4CCN(CC5CCNCC5)CC4=O)c3)c(Cl)c12.
What is the InChIKey of 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one?
The InChIKey is GGPBHHHJIHKNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-2-18-13-28-25-23(18)24(26)21(14-29-25)19-4-3-5-20(12-19)31-11-10-30(16-22(31)32)15-17-6-8-27-9-7-17/h3-5,12-14,17,27H,2,6-11,15-16H2,1H3,(H,28,29).
What are the key properties of 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one?
1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one has a molecular weight of 452.00 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one is sourced from PubChem (CID 171481125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).