4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one

C25H24N2O2S — CID 11647359

IUPAC4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one
SMILESCC(=O)CCn1cc(C(CC(=O)c2ccc(C)cc2)c2cccs2)c2cccnc21
InChIInChI=1S/C25H24N2O2S/c1-17-7-9-19(10-8-17)23(29)15-21(24-6-4-14-30-24)22-16-27(13-11-18(2)28)25-20(22)5-3-12-26-25/h3-10,12,14,16,21H,11,13,15H2,1-2H3
InChIKeyANZBYPPJNQKYDN-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.79
Rot. Bonds8

About 4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one

4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one (PubChem CID 11647359) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one
PubChem CID11647359
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one
SMILESCC(=O)CCn1cc(C(CC(=O)c2ccc(C)cc2)c2cccs2)c2cccnc21
InChIInChI=1S/C25H24N2O2S/c1-17-7-9-19(10-8-17)23(29)15-21(24-6-4-14-30-24)22-16-27(13-11-18(2)28)25-20(22)5-3-12-26-25/h3-10,12,14,16,21H,11,13,15H2,1-2H3
InChIKeyANZBYPPJNQKYDN-UHFFFAOYSA-N
XLogP5.79
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one?
The IUPAC name of 4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one (CID 11647359) is 4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one.
What is the SMILES notation for 4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one?
The canonical SMILES for 4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one is CC(=O)CCn1cc(C(CC(=O)c2ccc(C)cc2)c2cccs2)c2cccnc21.
What is the InChIKey of 4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one?
The InChIKey is ANZBYPPJNQKYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-17-7-9-19(10-8-17)23(29)15-21(24-6-4-14-30-24)22-16-27(13-11-18(2)28)25-20(22)5-3-12-26-25/h3-10,12,14,16,21H,11,13,15H2,1-2H3.
What are the key properties of 4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one?
4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one has a molecular weight of 416.55 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]pyrrolo[2,3-b]pyridin-1-yl]butan-2-one is sourced from PubChem (CID 11647359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).