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

C26H27N5S — CID 155808744

IUPAC2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESc1cnc2[nH]cc(-c3csc(-c4cn(CCCN5CCCCC5)c5ccccc45)n3)c2c1
InChIInChI=1S/C26H27N5S/c1-4-12-30(13-5-1)14-7-15-31-17-22(19-8-2-3-10-24(19)31)26-29-23(18-32-26)21-16-28-25-20(21)9-6-11-27-25/h2-3,6,8-11,16-18H,1,4-5,7,12-15H2,(H,27,28)
InChIKeyWVRBSSQHLKSGJZ-UHFFFAOYSA-N
MW441.60 g/mol
LogP6.18
Rot. Bonds6

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

2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155808744) has the molecular formula C26H27N5S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
PubChem CID155808744
Molecular FormulaC26H27N5S
Molecular Weight441.60 g/mol
Exact Mass441.20
IUPAC Name2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESc1cnc2[nH]cc(-c3csc(-c4cn(CCCN5CCCCC5)c5ccccc45)n3)c2c1
InChIInChI=1S/C26H27N5S/c1-4-12-30(13-5-1)14-7-15-31-17-22(19-8-2-3-10-24(19)31)26-29-23(18-32-26)21-16-28-25-20(21)9-6-11-27-25/h2-3,6,8-11,16-18H,1,4-5,7,12-15H2,(H,27,28)
InChIKeyWVRBSSQHLKSGJZ-UHFFFAOYSA-N
XLogP6.18
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The IUPAC name of 2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155808744) is 2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The canonical SMILES for 2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is c1cnc2[nH]cc(-c3csc(-c4cn(CCCN5CCCCC5)c5ccccc45)n3)c2c1.
What is the InChIKey of 2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The InChIKey is WVRBSSQHLKSGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5S/c1-4-12-30(13-5-1)14-7-15-31-17-22(19-8-2-3-10-24(19)31)26-29-23(18-32-26)21-16-28-25-20(21)9-6-11-27-25/h2-3,6,8-11,16-18H,1,4-5,7,12-15H2,(H,27,28).
What are the key properties of 2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 441.60 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 155808744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).