6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid

C24H15ClF3NO5 — CID 140533700

IUPAC6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
SMILESO=C(O)Cc1cc2c(cc1Oc1cccc(C(F)(F)F)c1)c(C(=O)O)cn2-c1cccc(Cl)c1
InChIInChI=1S/C24H15ClF3NO5/c25-15-4-2-5-16(10-15)29-12-19(23(32)33)18-11-21(13(7-20(18)29)8-22(30)31)34-17-6-1-3-14(9-17)24(26,27)28/h1-7,9-12H,8H2,(H,30,31)(H,32,33)
InChIKeyIHCYLKXGBAERAJ-UHFFFAOYSA-N
MW489.83 g/mol
LogP6.42
Rot. Bonds6

About 6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid

6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid (PubChem CID 140533700) has the molecular formula C24H15ClF3NO5 and a molecular weight of 489.83 g/mol. Its IUPAC name is 6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
PubChem CID140533700
Molecular FormulaC24H15ClF3NO5
Molecular Weight489.83 g/mol
Exact Mass489.06
IUPAC Name6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
SMILESO=C(O)Cc1cc2c(cc1Oc1cccc(C(F)(F)F)c1)c(C(=O)O)cn2-c1cccc(Cl)c1
InChIInChI=1S/C24H15ClF3NO5/c25-15-4-2-5-16(10-15)29-12-19(23(32)33)18-11-21(13(7-20(18)29)8-22(30)31)34-17-6-1-3-14(9-17)24(26,27)28/h1-7,9-12H,8H2,(H,30,31)(H,32,33)
InChIKeyIHCYLKXGBAERAJ-UHFFFAOYSA-N
XLogP6.42
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.83
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The IUPAC name of 6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid (CID 140533700) is 6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid.
What is the SMILES notation for 6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The canonical SMILES for 6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid is O=C(O)Cc1cc2c(cc1Oc1cccc(C(F)(F)F)c1)c(C(=O)O)cn2-c1cccc(Cl)c1.
What is the InChIKey of 6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The InChIKey is IHCYLKXGBAERAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3NO5/c25-15-4-2-5-16(10-15)29-12-19(23(32)33)18-11-21(13(7-20(18)29)8-22(30)31)34-17-6-1-3-14(9-17)24(26,27)28/h1-7,9-12H,8H2,(H,30,31)(H,32,33).
What are the key properties of 6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid has a molecular weight of 489.83 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboxymethyl)-1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid is sourced from PubChem (CID 140533700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).