2-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

C25H24FN5S — CID 155807178

IUPAC2-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESFc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCN1CCCCC1
InChIInChI=1S/C25H24FN5S/c26-17-6-7-23-19(13-17)21(15-31(23)12-11-30-9-2-1-3-10-30)25-29-22(16-32-25)20-14-28-24-18(20)5-4-8-27-24/h4-8,13-16H,1-3,9-12H2,(H,27,28)
InChIKeyVCRBEMXCRHTVIA-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.93
Rot. Bonds5

About 2-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

2-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155807178) has the molecular formula C25H24FN5S and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
PubChem CID155807178
Molecular FormulaC25H24FN5S
Molecular Weight445.57 g/mol
Exact Mass445.17
IUPAC Name2-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESFc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCN1CCCCC1
InChIInChI=1S/C25H24FN5S/c26-17-6-7-23-19(13-17)21(15-31(23)12-11-30-9-2-1-3-10-30)25-29-22(16-32-25)20-14-28-24-18(20)5-4-8-27-24/h4-8,13-16H,1-3,9-12H2,(H,27,28)
InChIKeyVCRBEMXCRHTVIA-UHFFFAOYSA-N
XLogP5.93
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-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-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155807178) is 2-[5-fluoro-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-[5-fluoro-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-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is Fc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCN1CCCCC1.
What is the InChIKey of 2-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The InChIKey is VCRBEMXCRHTVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5S/c26-17-6-7-23-19(13-17)21(15-31(23)12-11-30-9-2-1-3-10-30)25-29-22(16-32-25)20-14-28-24-18(20)5-4-8-27-24/h4-8,13-16H,1-3,9-12H2,(H,27,28).
What are the key properties of 2-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
2-[5-fluoro-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 445.57 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-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 155807178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).