2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid

C31H23F3N2O5 — CID 66658132

IUPAC2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(-c3ccc(C(=O)O)cc3)c(C(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C31H23F3N2O5/c1-17(2)41-23-11-9-22(10-12-23)36-26-14-7-20(25-13-8-21(16-35-25)31(32,33)34)15-24(26)27(30(39)40)28(36)18-3-5-19(6-4-18)29(37)38/h3-17H,1-2H3,(H,37,38)(H,39,40)
InChIKeyWUAUHKUQMPAQIG-UHFFFAOYSA-N
MW560.53 g/mol
LogP7.56
Rot. Bonds7

About 2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid

2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid (PubChem CID 66658132) has the molecular formula C31H23F3N2O5 and a molecular weight of 560.53 g/mol. Its IUPAC name is 2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid
PubChem CID66658132
Molecular FormulaC31H23F3N2O5
Molecular Weight560.53 g/mol
Exact Mass560.16
IUPAC Name2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(-c3ccc(C(=O)O)cc3)c(C(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C31H23F3N2O5/c1-17(2)41-23-11-9-22(10-12-23)36-26-14-7-20(25-13-8-21(16-35-25)31(32,33)34)15-24(26)27(30(39)40)28(36)18-3-5-19(6-4-18)29(37)38/h3-17H,1-2H3,(H,37,38)(H,39,40)
InChIKeyWUAUHKUQMPAQIG-UHFFFAOYSA-N
XLogP7.56
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid?
The IUPAC name of 2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid (CID 66658132) is 2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid?
The canonical SMILES for 2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid is CC(C)Oc1ccc(-n2c(-c3ccc(C(=O)O)cc3)c(C(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1.
What is the InChIKey of 2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid?
The InChIKey is WUAUHKUQMPAQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N2O5/c1-17(2)41-23-11-9-22(10-12-23)36-26-14-7-20(25-13-8-21(16-35-25)31(32,33)34)15-24(26)27(30(39)40)28(36)18-3-5-19(6-4-18)29(37)38/h3-17H,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid?
2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid has a molecular weight of 560.53 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-3-carboxylic acid is sourced from PubChem (CID 66658132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).