3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid

C25H20Br2ClNO3 — CID 24780753

IUPAC3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid
SMILESCCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Oc3c(Br)cc(CCC(=O)O)cc3Br)cc12
InChIInChI=1S/C25H20Br2ClNO3/c1-2-18-19-13-17(8-9-22(19)29-24(18)15-4-6-16(28)7-5-15)32-25-20(26)11-14(12-21(25)27)3-10-23(30)31/h4-9,11-13,29H,2-3,10H2,1H3,(H,30,31)
InChIKeyICHYHWINXAWHAF-UHFFFAOYSA-N
MW577.70 g/mol
LogP8.39
Rot. Bonds7

About 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid (PubChem CID 24780753) has the molecular formula C25H20Br2ClNO3 and a molecular weight of 577.70 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid
PubChem CID24780753
Molecular FormulaC25H20Br2ClNO3
Molecular Weight577.70 g/mol
Exact Mass574.95
IUPAC Name3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid
SMILESCCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Oc3c(Br)cc(CCC(=O)O)cc3Br)cc12
InChIInChI=1S/C25H20Br2ClNO3/c1-2-18-19-13-17(8-9-22(19)29-24(18)15-4-6-16(28)7-5-15)32-25-20(26)11-14(12-21(25)27)3-10-23(30)31/h4-9,11-13,29H,2-3,10H2,1H3,(H,30,31)
InChIKeyICHYHWINXAWHAF-UHFFFAOYSA-N
XLogP8.39
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid (CID 24780753) is 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid is CCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Oc3c(Br)cc(CCC(=O)O)cc3Br)cc12.
What is the InChIKey of 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid?
The InChIKey is ICHYHWINXAWHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br2ClNO3/c1-2-18-19-13-17(8-9-22(19)29-24(18)15-4-6-16(28)7-5-15)32-25-20(26)11-14(12-21(25)27)3-10-23(30)31/h4-9,11-13,29H,2-3,10H2,1H3,(H,30,31).
What are the key properties of 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid has a molecular weight of 577.70 g/mol, XLogP of 8.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 24780753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).