3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole

C22H23ClN6O — CID 135458466

IUPAC3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole
SMILESCN1CCN(c2nccc3[nH]c(-c4nc(CCc5ccc(Cl)cc5)no4)cc23)CC1
InChIInChI=1S/C22H23ClN6O/c1-28-10-12-29(13-11-28)21-17-14-19(25-18(17)8-9-24-21)22-26-20(27-30-22)7-4-15-2-5-16(23)6-3-15/h2-3,5-6,8-9,14,25H,4,7,10-13H2,1H3
InChIKeyJLFKBORRFRIWDY-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.80
Rot. Bonds5

About 3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole

3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole (PubChem CID 135458466) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole
PubChem CID135458466
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole
SMILESCN1CCN(c2nccc3[nH]c(-c4nc(CCc5ccc(Cl)cc5)no4)cc23)CC1
InChIInChI=1S/C22H23ClN6O/c1-28-10-12-29(13-11-28)21-17-14-19(25-18(17)8-9-24-21)22-26-20(27-30-22)7-4-15-2-5-16(23)6-3-15/h2-3,5-6,8-9,14,25H,4,7,10-13H2,1H3
InChIKeyJLFKBORRFRIWDY-UHFFFAOYSA-N
XLogP3.80
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole (CID 135458466) is 3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole is CN1CCN(c2nccc3[nH]c(-c4nc(CCc5ccc(Cl)cc5)no4)cc23)CC1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole?
The InChIKey is JLFKBORRFRIWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-28-10-12-29(13-11-28)21-17-14-19(25-18(17)8-9-24-21)22-26-20(27-30-22)7-4-15-2-5-16(23)6-3-15/h2-3,5-6,8-9,14,25H,4,7,10-13H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole?
3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole has a molecular weight of 422.92 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 135458466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).