2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

C27H28FN5S — CID 155815426

IUPAC2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cn(CCCN4CCCCC4)c4ccc(F)cc34)n2)c2cccnc21
InChIInChI=1S/C27H28FN5S/c1-31-16-22(20-7-5-10-29-26(20)31)24-18-34-27(30-24)23-17-33(25-9-8-19(28)15-21(23)25)14-6-13-32-11-3-2-4-12-32/h5,7-10,15-18H,2-4,6,11-14H2,1H3
InChIKeyWHFMOZJXMDYMQX-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.33
Rot. Bonds6

About 2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155815426) has the molecular formula C27H28FN5S and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
PubChem CID155815426
Molecular FormulaC27H28FN5S
Molecular Weight473.62 g/mol
Exact Mass473.20
IUPAC Name2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cn(CCCN4CCCCC4)c4ccc(F)cc34)n2)c2cccnc21
InChIInChI=1S/C27H28FN5S/c1-31-16-22(20-7-5-10-29-26(20)31)24-18-34-27(30-24)23-17-33(25-9-8-19(28)15-21(23)25)14-6-13-32-11-3-2-4-12-32/h5,7-10,15-18H,2-4,6,11-14H2,1H3
InChIKeyWHFMOZJXMDYMQX-UHFFFAOYSA-N
XLogP6.33
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The IUPAC name of 2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155815426) is 2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.
What is the SMILES notation for 2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The canonical SMILES for 2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is Cn1cc(-c2csc(-c3cn(CCCN4CCCCC4)c4ccc(F)cc34)n2)c2cccnc21.
What is the InChIKey of 2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The InChIKey is WHFMOZJXMDYMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5S/c1-31-16-22(20-7-5-10-29-26(20)31)24-18-34-27(30-24)23-17-33(25-9-8-19(28)15-21(23)25)14-6-13-32-11-3-2-4-12-32/h5,7-10,15-18H,2-4,6,11-14H2,1H3.
What are the key properties of 2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 473.62 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 155815426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).