[1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C26H24N2O4 — CID 164611339

IUPAC[1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3cccc(C)c3)cc2-c2ccncc2)cc(OC)c1OC
InChIInChI=1S/C26H24N2O4/c1-17-6-5-7-20(12-17)28-15-21(18-8-10-27-11-9-18)22(16-28)25(29)19-13-23(30-2)26(32-4)24(14-19)31-3/h5-16H,1-4H3
InChIKeyHFGGYPBKYBPJAG-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.10
Rot. Bonds7

About [1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 164611339) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is [1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID164611339
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name[1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3cccc(C)c3)cc2-c2ccncc2)cc(OC)c1OC
InChIInChI=1S/C26H24N2O4/c1-17-6-5-7-20(12-17)28-15-21(18-8-10-27-11-9-18)22(16-28)25(29)19-13-23(30-2)26(32-4)24(14-19)31-3/h5-16H,1-4H3
InChIKeyHFGGYPBKYBPJAG-UHFFFAOYSA-N
XLogP5.10
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 164611339) is [1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cn(-c3cccc(C)c3)cc2-c2ccncc2)cc(OC)c1OC.
What is the InChIKey of [1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is HFGGYPBKYBPJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-17-6-5-7-20(12-17)28-15-21(18-8-10-27-11-9-18)22(16-28)25(29)19-13-23(30-2)26(32-4)24(14-19)31-3/h5-16H,1-4H3.
What are the key properties of [1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 428.49 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 164611339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).