2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid

C28H22F3NO7 — CID 66657621

IUPAC2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid
SMILESCCOC(=O)c1c(CC(=O)O)n(-c2ccc(CC(=O)O)cc2)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C28H22F3NO7/c1-2-38-27(37)26-21-14-20(39-19-9-5-17(6-10-19)28(29,30)31)11-12-22(21)32(23(26)15-25(35)36)18-7-3-16(4-8-18)13-24(33)34/h3-12,14H,2,13,15H2,1H3,(H,33,34)(H,35,36)
InChIKeyOKEGTEVAOTXVBK-UHFFFAOYSA-N
MW541.48 g/mol
LogP5.87
Rot. Bonds9

About 2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid

2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid (PubChem CID 66657621) has the molecular formula C28H22F3NO7 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid
PubChem CID66657621
Molecular FormulaC28H22F3NO7
Molecular Weight541.48 g/mol
Exact Mass541.13
IUPAC Name2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid
SMILESCCOC(=O)c1c(CC(=O)O)n(-c2ccc(CC(=O)O)cc2)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C28H22F3NO7/c1-2-38-27(37)26-21-14-20(39-19-9-5-17(6-10-19)28(29,30)31)11-12-22(21)32(23(26)15-25(35)36)18-7-3-16(4-8-18)13-24(33)34/h3-12,14H,2,13,15H2,1H3,(H,33,34)(H,35,36)
InChIKeyOKEGTEVAOTXVBK-UHFFFAOYSA-N
XLogP5.87
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid (CID 66657621) is 2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid is CCOC(=O)c1c(CC(=O)O)n(-c2ccc(CC(=O)O)cc2)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of 2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid?
The InChIKey is OKEGTEVAOTXVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO7/c1-2-38-27(37)26-21-14-20(39-19-9-5-17(6-10-19)28(29,30)31)11-12-22(21)32(23(26)15-25(35)36)18-7-3-16(4-8-18)13-24(33)34/h3-12,14H,2,13,15H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid?
2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid has a molecular weight of 541.48 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 66657621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).