2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid

C29H21ClF4N2O4S — CID 11204218

IUPAC2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3COc3c(F)cccc3Cl)ccc21
InChIInChI=1S/C29H21ClF4N2O4S/c1-16(28(37)38)36-12-11-18-13-20(9-10-24(18)36)39-15-25-23(14-40-26-21(30)3-2-4-22(26)31)35-27(41-25)17-5-7-19(8-6-17)29(32,33)34/h2-13,16H,14-15H2,1H3,(H,37,38)
InChIKeyFOGYSYIKLOLQPG-UHFFFAOYSA-N
MW605.01 g/mol
LogP8.38
Rot. Bonds9

About 2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid

2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid (PubChem CID 11204218) has the molecular formula C29H21ClF4N2O4S and a molecular weight of 605.01 g/mol. Its IUPAC name is 2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid
PubChem CID11204218
Molecular FormulaC29H21ClF4N2O4S
Molecular Weight605.01 g/mol
Exact Mass604.08
IUPAC Name2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3COc3c(F)cccc3Cl)ccc21
InChIInChI=1S/C29H21ClF4N2O4S/c1-16(28(37)38)36-12-11-18-13-20(9-10-24(18)36)39-15-25-23(14-40-26-21(30)3-2-4-22(26)31)35-27(41-25)17-5-7-19(8-6-17)29(32,33)34/h2-13,16H,14-15H2,1H3,(H,37,38)
InChIKeyFOGYSYIKLOLQPG-UHFFFAOYSA-N
XLogP8.38
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid (CID 11204218) is 2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid is CC(C(=O)O)n1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3COc3c(F)cccc3Cl)ccc21.
What is the InChIKey of 2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The InChIKey is FOGYSYIKLOLQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF4N2O4S/c1-16(28(37)38)36-12-11-18-13-20(9-10-24(18)36)39-15-25-23(14-40-26-21(30)3-2-4-22(26)31)35-27(41-25)17-5-7-19(8-6-17)29(32,33)34/h2-13,16H,14-15H2,1H3,(H,37,38).
What are the key properties of 2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid?
2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid has a molecular weight of 605.01 g/mol, XLogP of 8.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 11204218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).