6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid

C21H13Cl3N2O2 — CID 121472764

IUPAC6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(Cc3c(Cl)cc(Cl)cc3Cl)n3ccccc23)nc1
InChIInChI=1S/C21H13Cl3N2O2/c22-13-7-17(23)15(18(24)8-13)9-14-10-16(20-3-1-2-6-26(14)20)19-5-4-12(11-25-19)21(27)28/h1-8,10-11H,9H2,(H,27,28)
InChIKeyGOJXEMYQCRHJKJ-UHFFFAOYSA-N
MW431.71 g/mol
LogP6.25
Rot. Bonds4

About 6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid

6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid (PubChem CID 121472764) has the molecular formula C21H13Cl3N2O2 and a molecular weight of 431.71 g/mol. Its IUPAC name is 6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid
PubChem CID121472764
Molecular FormulaC21H13Cl3N2O2
Molecular Weight431.71 g/mol
Exact Mass430.00
IUPAC Name6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(Cc3c(Cl)cc(Cl)cc3Cl)n3ccccc23)nc1
InChIInChI=1S/C21H13Cl3N2O2/c22-13-7-17(23)15(18(24)8-13)9-14-10-16(20-3-1-2-6-26(14)20)19-5-4-12(11-25-19)21(27)28/h1-8,10-11H,9H2,(H,27,28)
InChIKeyGOJXEMYQCRHJKJ-UHFFFAOYSA-N
XLogP6.25
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid (CID 121472764) is 6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2cc(Cc3c(Cl)cc(Cl)cc3Cl)n3ccccc23)nc1.
What is the InChIKey of 6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is GOJXEMYQCRHJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N2O2/c22-13-7-17(23)15(18(24)8-13)9-14-10-16(20-3-1-2-6-26(14)20)19-5-4-12(11-25-19)21(27)28/h1-8,10-11H,9H2,(H,27,28).
What are the key properties of 6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid?
6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 431.71 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2,4,6-trichlorophenyl)methyl]indolizin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 121472764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).