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

C20H20N2O4 — CID 118708631

IUPAC[1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3ccc(N)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O4/c1-24-17-10-14(11-18(25-2)20(17)26-3)19(23)13-8-9-22(12-13)16-6-4-15(21)5-7-16/h4-12H,21H2,1-3H3
InChIKeyOIQCJIXFJXULMT-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.32
Rot. Bonds6

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

[1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708631) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708631
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3ccc(N)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O4/c1-24-17-10-14(11-18(25-2)20(17)26-3)19(23)13-8-9-22(12-13)16-6-4-15(21)5-7-16/h4-12H,21H2,1-3H3
InChIKeyOIQCJIXFJXULMT-UHFFFAOYSA-N
XLogP3.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708631) is [1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccn(-c3ccc(N)cc3)c2)cc(OC)c1OC.
What is the InChIKey of [1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is OIQCJIXFJXULMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-24-17-10-14(11-18(25-2)20(17)26-3)19(23)13-8-9-22(12-13)16-6-4-15(21)5-7-16/h4-12H,21H2,1-3H3.
What are the key properties of [1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 352.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).