2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid

C24H17F3N2O6 — CID 66657556

IUPAC2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
SMILESCOc1ccc(-n2c(CC(=O)O)c(C(=O)O)c3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)nc1
InChIInChI=1S/C24H17F3N2O6/c1-34-16-7-9-20(28-12-16)29-18-8-6-15(35-14-4-2-13(3-5-14)24(25,26)27)10-17(18)22(23(32)33)19(29)11-21(30)31/h2-10,12H,11H2,1H3,(H,30,31)(H,32,33)
InChIKeyTYHSCBJZLWQKSO-UHFFFAOYSA-N
MW486.40 g/mol
LogP5.17
Rot. Bonds7

About 2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid

2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid (PubChem CID 66657556) has the molecular formula C24H17F3N2O6 and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
PubChem CID66657556
Molecular FormulaC24H17F3N2O6
Molecular Weight486.40 g/mol
Exact Mass486.10
IUPAC Name2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
SMILESCOc1ccc(-n2c(CC(=O)O)c(C(=O)O)c3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)nc1
InChIInChI=1S/C24H17F3N2O6/c1-34-16-7-9-20(28-12-16)29-18-8-6-15(35-14-4-2-13(3-5-14)24(25,26)27)10-17(18)22(23(32)33)19(29)11-21(30)31/h2-10,12H,11H2,1H3,(H,30,31)(H,32,33)
InChIKeyTYHSCBJZLWQKSO-UHFFFAOYSA-N
XLogP5.17
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid (CID 66657556) is 2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid is COc1ccc(-n2c(CC(=O)O)c(C(=O)O)c3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)nc1.
What is the InChIKey of 2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The InChIKey is TYHSCBJZLWQKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O6/c1-34-16-7-9-20(28-12-16)29-18-8-6-15(35-14-4-2-13(3-5-14)24(25,26)27)10-17(18)22(23(32)33)19(29)11-21(30)31/h2-10,12H,11H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid has a molecular weight of 486.40 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid is sourced from PubChem (CID 66657556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).