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

C27H23F3N2O5 — CID 66658114

IUPAC3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(CCC(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C27H23F3N2O5/c1-15(2)37-19-7-5-18(6-8-19)32-23-11-3-16(22-10-4-17(14-31-22)27(28,29)30)13-21(23)20(9-12-24(33)34)25(32)26(35)36/h3-8,10-11,13-15H,9,12H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyKCAMTRJECCNPSL-UHFFFAOYSA-N
MW512.48 g/mol
LogP6.21
Rot. Bonds8

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

3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (PubChem CID 66658114) has the molecular formula C27H23F3N2O5 and a molecular weight of 512.48 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
PubChem CID66658114
Molecular FormulaC27H23F3N2O5
Molecular Weight512.48 g/mol
Exact Mass512.16
IUPAC Name3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(CCC(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C27H23F3N2O5/c1-15(2)37-19-7-5-18(6-8-19)32-23-11-3-16(22-10-4-17(14-31-22)27(28,29)30)13-21(23)20(9-12-24(33)34)25(32)26(35)36/h3-8,10-11,13-15H,9,12H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyKCAMTRJECCNPSL-UHFFFAOYSA-N
XLogP6.21
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (CID 66658114) is 3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)c(CCC(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1.
What is the InChIKey of 3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The InChIKey is KCAMTRJECCNPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O5/c1-15(2)37-19-7-5-18(6-8-19)32-23-11-3-16(22-10-4-17(14-31-22)27(28,29)30)13-21(23)20(9-12-24(33)34)25(32)26(35)36/h3-8,10-11,13-15H,9,12H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid has a molecular weight of 512.48 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is sourced from PubChem (CID 66658114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).