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

C28H30FN5S — CID 155815191

IUPAC2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cn(CCCCN4CCCCC4)c4ccc(F)cc34)n2)c2cccnc21
InChIInChI=1S/C28H30FN5S/c1-32-17-23(21-8-7-11-30-27(21)32)25-19-35-28(31-25)24-18-34(26-10-9-20(29)16-22(24)26)15-6-5-14-33-12-3-2-4-13-33/h7-11,16-19H,2-6,12-15H2,1H3
InChIKeyLORPOIQDDOTIJR-UHFFFAOYSA-N
MW487.65 g/mol
LogP6.72
Rot. Bonds7

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

2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155815191) has the molecular formula C28H30FN5S and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
PubChem CID155815191
Molecular FormulaC28H30FN5S
Molecular Weight487.65 g/mol
Exact Mass487.22
IUPAC Name2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cn(CCCCN4CCCCC4)c4ccc(F)cc34)n2)c2cccnc21
InChIInChI=1S/C28H30FN5S/c1-32-17-23(21-8-7-11-30-27(21)32)25-19-35-28(31-25)24-18-34(26-10-9-20(29)16-22(24)26)15-6-5-14-33-12-3-2-4-13-33/h7-11,16-19H,2-6,12-15H2,1H3
InChIKeyLORPOIQDDOTIJR-UHFFFAOYSA-N
XLogP6.72
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The IUPAC name of 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155815191) is 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)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-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The canonical SMILES for 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is Cn1cc(-c2csc(-c3cn(CCCCN4CCCCC4)c4ccc(F)cc34)n2)c2cccnc21.
What is the InChIKey of 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The InChIKey is LORPOIQDDOTIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5S/c1-32-17-23(21-8-7-11-30-27(21)32)25-19-35-28(31-25)24-18-34(26-10-9-20(29)16-22(24)26)15-6-5-14-33-12-3-2-4-13-33/h7-11,16-19H,2-6,12-15H2,1H3.
What are the key properties of 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 487.65 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 155815191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).