4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid

C20H14BrF3N2O3Se — CID 178125580

IUPAC4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NCC#Cc1cc2c(Br)cccn2c1[Se]C(F)(F)F
InChIInChI=1S/C20H14BrF3N2O3Se/c1-29-17-11-13(19(27)28)6-7-15(17)25-8-2-4-12-10-16-14(21)5-3-9-26(16)18(12)30-20(22,23)24/h3,5-7,9-11,25H,8H2,1H3,(H,27,28)
InChIKeyYAEPJLNAFDQLCF-UHFFFAOYSA-N
MW546.20 g/mol
LogP3.72
Rot. Bonds5

About 4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid

4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid (PubChem CID 178125580) has the molecular formula C20H14BrF3N2O3Se and a molecular weight of 546.20 g/mol. Its IUPAC name is 4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid
PubChem CID178125580
Molecular FormulaC20H14BrF3N2O3Se
Molecular Weight546.20 g/mol
Exact Mass545.93
IUPAC Name4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NCC#Cc1cc2c(Br)cccn2c1[Se]C(F)(F)F
InChIInChI=1S/C20H14BrF3N2O3Se/c1-29-17-11-13(19(27)28)6-7-15(17)25-8-2-4-12-10-16-14(21)5-3-9-26(16)18(12)30-20(22,23)24/h3,5-7,9-11,25H,8H2,1H3,(H,27,28)
InChIKeyYAEPJLNAFDQLCF-UHFFFAOYSA-N
XLogP3.72
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.20
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid (CID 178125580) is 4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(Br)cccn2c1[Se]C(F)(F)F.
What is the InChIKey of 4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?
The InChIKey is YAEPJLNAFDQLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N2O3Se/c1-29-17-11-13(19(27)28)6-7-15(17)25-8-2-4-12-10-16-14(21)5-3-9-26(16)18(12)30-20(22,23)24/h3,5-7,9-11,25H,8H2,1H3,(H,27,28).
What are the key properties of 4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?
4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid has a molecular weight of 546.20 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 178125580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).