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

C28H31N5S — CID 155812157

IUPAC4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cn(CCCCN4CCCCC4)c4ccccc34)n2)c2cccnc21
InChIInChI=1S/C28H31N5S/c1-31-18-23(22-11-9-13-29-27(22)31)25-20-34-28(30-25)24-19-33(26-12-4-3-10-21(24)26)17-8-7-16-32-14-5-2-6-15-32/h3-4,9-13,18-20H,2,5-8,14-17H2,1H3
InChIKeyOFGRJLNDUXMWSS-UHFFFAOYSA-N
MW469.66 g/mol
LogP6.58
Rot. Bonds7

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

4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole (PubChem CID 155812157) has the molecular formula C28H31N5S and a molecular weight of 469.66 g/mol. Its IUPAC name is 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole
PubChem CID155812157
Molecular FormulaC28H31N5S
Molecular Weight469.66 g/mol
Exact Mass469.23
IUPAC Name4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cn(CCCCN4CCCCC4)c4ccccc34)n2)c2cccnc21
InChIInChI=1S/C28H31N5S/c1-31-18-23(22-11-9-13-29-27(22)31)25-20-34-28(30-25)24-19-33(26-12-4-3-10-21(24)26)17-8-7-16-32-14-5-2-6-15-32/h3-4,9-13,18-20H,2,5-8,14-17H2,1H3
InChIKeyOFGRJLNDUXMWSS-UHFFFAOYSA-N
XLogP6.58
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 56.58
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 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole?
The IUPAC name of 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole (CID 155812157) is 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole.
What is the SMILES notation for 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole?
The canonical SMILES for 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole is Cn1cc(-c2csc(-c3cn(CCCCN4CCCCC4)c4ccccc34)n2)c2cccnc21.
What is the InChIKey of 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole?
The InChIKey is OFGRJLNDUXMWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5S/c1-31-18-23(22-11-9-13-29-27(22)31)25-20-34-28(30-25)24-19-33(26-12-4-3-10-21(24)26)17-8-7-16-32-14-5-2-6-15-32/h3-4,9-13,18-20H,2,5-8,14-17H2,1H3.
What are the key properties of 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole?
4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole has a molecular weight of 469.66 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-1,3-thiazole is sourced from PubChem (CID 155812157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).