8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine

C25H23N3S — CID 44588706

IUPAC8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine
SMILESCc1cc(-n2ccc3ccccc32)c2ncc(CSCCc3ccccc3)n2c1
InChIInChI=1S/C25H23N3S/c1-19-15-24(27-13-11-21-9-5-6-10-23(21)27)25-26-16-22(28(25)17-19)18-29-14-12-20-7-3-2-4-8-20/h2-11,13,15-17H,12,14,18H2,1H3
InChIKeyCAFOYYQYCHKWPH-UHFFFAOYSA-N
MW397.55 g/mol
LogP6.06
Rot. Bonds6

About 8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine

8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine (PubChem CID 44588706) has the molecular formula C25H23N3S and a molecular weight of 397.55 g/mol. Its IUPAC name is 8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine
PubChem CID44588706
Molecular FormulaC25H23N3S
Molecular Weight397.55 g/mol
Exact Mass397.16
IUPAC Name8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine
SMILESCc1cc(-n2ccc3ccccc32)c2ncc(CSCCc3ccccc3)n2c1
InChIInChI=1S/C25H23N3S/c1-19-15-24(27-13-11-21-9-5-6-10-23(21)27)25-26-16-22(28(25)17-19)18-29-14-12-20-7-3-2-4-8-20/h2-11,13,15-17H,12,14,18H2,1H3
InChIKeyCAFOYYQYCHKWPH-UHFFFAOYSA-N
XLogP6.06
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine (CID 44588706) is 8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine is Cc1cc(-n2ccc3ccccc32)c2ncc(CSCCc3ccccc3)n2c1.
What is the InChIKey of 8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine?
The InChIKey is CAFOYYQYCHKWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3S/c1-19-15-24(27-13-11-21-9-5-6-10-23(21)27)25-26-16-22(28(25)17-19)18-29-14-12-20-7-3-2-4-8-20/h2-11,13,15-17H,12,14,18H2,1H3.
What are the key properties of 8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine?
8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine has a molecular weight of 397.55 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-indol-1-yl-6-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 44588706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).