2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid

C24H14Cl2F3NO6 — CID 66657671

IUPAC2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)c2cc(Oc3cc(Cl)cc(Cl)c3)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H14Cl2F3NO6/c25-12-7-13(26)9-17(8-12)35-16-5-6-19-18(10-16)22(23(33)34)20(11-21(31)32)30(19)14-1-3-15(4-2-14)36-24(27,28)29/h1-10H,11H2,(H,31,32)(H,33,34)
InChIKeyAOLVQDJXYXSHPF-UHFFFAOYSA-N
MW540.28 g/mol
LogP6.95
Rot. Bonds7

About 2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid

2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid (PubChem CID 66657671) has the molecular formula C24H14Cl2F3NO6 and a molecular weight of 540.28 g/mol. Its IUPAC name is 2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
PubChem CID66657671
Molecular FormulaC24H14Cl2F3NO6
Molecular Weight540.28 g/mol
Exact Mass539.02
IUPAC Name2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)c2cc(Oc3cc(Cl)cc(Cl)c3)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H14Cl2F3NO6/c25-12-7-13(26)9-17(8-12)35-16-5-6-19-18(10-16)22(23(33)34)20(11-21(31)32)30(19)14-1-3-15(4-2-14)36-24(27,28)29/h1-10H,11H2,(H,31,32)(H,33,34)
InChIKeyAOLVQDJXYXSHPF-UHFFFAOYSA-N
XLogP6.95
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.28
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid (CID 66657671) is 2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid is O=C(O)Cc1c(C(=O)O)c2cc(Oc3cc(Cl)cc(Cl)c3)ccc2n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid?
The InChIKey is AOLVQDJXYXSHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F3NO6/c25-12-7-13(26)9-17(8-12)35-16-5-6-19-18(10-16)22(23(33)34)20(11-21(31)32)30(19)14-1-3-15(4-2-14)36-24(27,28)29/h1-10H,11H2,(H,31,32)(H,33,34).
What are the key properties of 2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid?
2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid has a molecular weight of 540.28 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid is sourced from PubChem (CID 66657671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).