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

C22H19Cl2FN2O4 — CID 130418130

IUPAC2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)c(F)c1
InChIInChI=1S/C22H19Cl2FN2O4/c1-11(21(29)30)12-3-4-14(16(25)7-12)22(9-31-10-22)26-20(28)18-8-13-17(27(18)2)6-5-15(23)19(13)24/h3-8,11H,9-10H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyIKZYOPDLCVYBHP-UHFFFAOYSA-N
MW465.31 g/mol
LogP4.47
Rot. Bonds5

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

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid (PubChem CID 130418130) has the molecular formula C22H19Cl2FN2O4 and a molecular weight of 465.31 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid
PubChem CID130418130
Molecular FormulaC22H19Cl2FN2O4
Molecular Weight465.31 g/mol
Exact Mass464.07
IUPAC Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)c(F)c1
InChIInChI=1S/C22H19Cl2FN2O4/c1-11(21(29)30)12-3-4-14(16(25)7-12)22(9-31-10-22)26-20(28)18-8-13-17(27(18)2)6-5-15(23)19(13)24/h3-8,11H,9-10H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyIKZYOPDLCVYBHP-UHFFFAOYSA-N
XLogP4.47
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.47
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]-3-fluorophenyl]propanoic acid?
The IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid (CID 130418130) is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid is CC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)c(F)c1.
What is the InChIKey of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is IKZYOPDLCVYBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O4/c1-11(21(29)30)12-3-4-14(16(25)7-12)22(9-31-10-22)26-20(28)18-8-13-17(27(18)2)6-5-15(23)19(13)24/h3-8,11H,9-10H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid?
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 465.31 g/mol, XLogP of 4.47, 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]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 130418130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).