2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

C25H25N5S — CID 155816314

IUPAC2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESc1cnc2[nH]cc(-c3csc(-c4cn(CCN5CCCCC5)c5ccccc45)n3)c2c1
InChIInChI=1S/C25H25N5S/c1-4-11-29(12-5-1)13-14-30-16-21(18-7-2-3-9-23(18)30)25-28-22(17-31-25)20-15-27-24-19(20)8-6-10-26-24/h2-3,6-10,15-17H,1,4-5,11-14H2,(H,26,27)
InChIKeyZWAFZDJAABIDDA-UHFFFAOYSA-N
MW427.58 g/mol
LogP5.79
Rot. Bonds5

About 2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155816314) has the molecular formula C25H25N5S and a molecular weight of 427.58 g/mol. Its IUPAC name is 2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
PubChem CID155816314
Molecular FormulaC25H25N5S
Molecular Weight427.58 g/mol
Exact Mass427.18
IUPAC Name2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESc1cnc2[nH]cc(-c3csc(-c4cn(CCN5CCCCC5)c5ccccc45)n3)c2c1
InChIInChI=1S/C25H25N5S/c1-4-11-29(12-5-1)13-14-30-16-21(18-7-2-3-9-23(18)30)25-28-22(17-31-25)20-15-27-24-19(20)8-6-10-26-24/h2-3,6-10,15-17H,1,4-5,11-14H2,(H,26,27)
InChIKeyZWAFZDJAABIDDA-UHFFFAOYSA-N
XLogP5.79
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The IUPAC name of 2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155816314) is 2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The canonical SMILES for 2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is c1cnc2[nH]cc(-c3csc(-c4cn(CCN5CCCCC5)c5ccccc45)n3)c2c1.
What is the InChIKey of 2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The InChIKey is ZWAFZDJAABIDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5S/c1-4-11-29(12-5-1)13-14-30-16-21(18-7-2-3-9-23(18)30)25-28-22(17-31-25)20-15-27-24-19(20)8-6-10-26-24/h2-3,6-10,15-17H,1,4-5,11-14H2,(H,26,27).
What are the key properties of 2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 427.58 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 155816314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).