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

C21H21NO4 — CID 118708641

IUPAC[1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3cccc(C)c3)c2)cc(OC)c1OC
InChIInChI=1S/C21H21NO4/c1-14-6-5-7-17(10-14)22-9-8-15(13-22)20(23)16-11-18(24-2)21(26-4)19(12-16)25-3/h5-13H,1-4H3
InChIKeySPFVIXMSJRUGPX-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.04
Rot. Bonds6

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

[1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708641) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708641
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3cccc(C)c3)c2)cc(OC)c1OC
InChIInChI=1S/C21H21NO4/c1-14-6-5-7-17(10-14)22-9-8-15(13-22)20(23)16-11-18(24-2)21(26-4)19(12-16)25-3/h5-13H,1-4H3
InChIKeySPFVIXMSJRUGPX-UHFFFAOYSA-N
XLogP4.04
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708641) is [1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccn(-c3cccc(C)c3)c2)cc(OC)c1OC.
What is the InChIKey of [1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is SPFVIXMSJRUGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-6-5-7-17(10-14)22-9-8-15(13-22)20(23)16-11-18(24-2)21(26-4)19(12-16)25-3/h5-13H,1-4H3.
What are the key properties of [1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 351.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).