2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid

C21H17Cl2FN2O4 — CID 155523199

IUPAC2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid
SMILESCn1c(C(=O)NC2(c3ccc(CC(=O)O)c(F)c3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H17Cl2FN2O4/c1-26-16-5-4-14(22)19(23)13(16)8-17(26)20(29)25-21(9-30-10-21)12-3-2-11(6-18(27)28)15(24)7-12/h2-5,7-8H,6,9-10H2,1H3,(H,25,29)(H,27,28)
InChIKeyQGOMLLSXYOTEPC-UHFFFAOYSA-N
MW451.28 g/mol
LogP3.91
Rot. Bonds5

About 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid (PubChem CID 155523199) has the molecular formula C21H17Cl2FN2O4 and a molecular weight of 451.28 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid
PubChem CID155523199
Molecular FormulaC21H17Cl2FN2O4
Molecular Weight451.28 g/mol
Exact Mass450.05
IUPAC Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid
SMILESCn1c(C(=O)NC2(c3ccc(CC(=O)O)c(F)c3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H17Cl2FN2O4/c1-26-16-5-4-14(22)19(23)13(16)8-17(26)20(29)25-21(9-30-10-21)12-3-2-11(6-18(27)28)15(24)7-12/h2-5,7-8H,6,9-10H2,1H3,(H,25,29)(H,27,28)
InChIKeyQGOMLLSXYOTEPC-UHFFFAOYSA-N
XLogP3.91
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid (CID 155523199) is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid is Cn1c(C(=O)NC2(c3ccc(CC(=O)O)c(F)c3)COC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid?
The InChIKey is QGOMLLSXYOTEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN2O4/c1-26-16-5-4-14(22)19(23)13(16)8-17(26)20(29)25-21(9-30-10-21)12-3-2-11(6-18(27)28)15(24)7-12/h2-5,7-8H,6,9-10H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid?
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid has a molecular weight of 451.28 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 155523199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).