[1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C26H23FN2O4 — CID 155517479

IUPAC[1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3cccc(N)c3)cc2-c2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C26H23FN2O4/c1-31-23-11-16(12-24(32-2)26(23)33-3)25(30)21-15-29(18-8-6-7-17(28)13-18)14-20(21)19-9-4-5-10-22(19)27/h4-15H,28H2,1-3H3
InChIKeyAOPYZCNEKFOSTL-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.12
Rot. Bonds7

About [1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 155517479) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is [1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID155517479
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name[1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3cccc(N)c3)cc2-c2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C26H23FN2O4/c1-31-23-11-16(12-24(32-2)26(23)33-3)25(30)21-15-29(18-8-6-7-17(28)13-18)14-20(21)19-9-4-5-10-22(19)27/h4-15H,28H2,1-3H3
InChIKeyAOPYZCNEKFOSTL-UHFFFAOYSA-N
XLogP5.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 155517479) is [1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cn(-c3cccc(N)c3)cc2-c2ccccc2F)cc(OC)c1OC.
What is the InChIKey of [1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is AOPYZCNEKFOSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-31-23-11-16(12-24(32-2)26(23)33-3)25(30)21-15-29(18-8-6-7-17(28)13-18)14-20(21)19-9-4-5-10-22(19)27/h4-15H,28H2,1-3H3.
What are the key properties of [1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 446.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-aminophenyl)-4-(2-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 155517479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).