2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid

C24H23F3N2O3 — CID 71223494

IUPAC2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccccc21)C(=O)C1CC1
InChIInChI=1S/C24H23F3N2O3/c1-2-28(23(32)15-7-8-15)13-17-11-18(24(25,26)27)9-10-20(17)29-14-16(12-22(30)31)19-5-3-4-6-21(19)29/h3-6,9-11,14-15H,2,7-8,12-13H2,1H3,(H,30,31)
InChIKeyHSRJPBZJRGMBHB-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.03
Rot. Bonds7

About 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid

2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid (PubChem CID 71223494) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid
PubChem CID71223494
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccccc21)C(=O)C1CC1
InChIInChI=1S/C24H23F3N2O3/c1-2-28(23(32)15-7-8-15)13-17-11-18(24(25,26)27)9-10-20(17)29-14-16(12-22(30)31)19-5-3-4-6-21(19)29/h3-6,9-11,14-15H,2,7-8,12-13H2,1H3,(H,30,31)
InChIKeyHSRJPBZJRGMBHB-UHFFFAOYSA-N
XLogP5.03
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid (CID 71223494) is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccccc21)C(=O)C1CC1.
What is the InChIKey of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid?
The InChIKey is HSRJPBZJRGMBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-2-28(23(32)15-7-8-15)13-17-11-18(24(25,26)27)9-10-20(17)29-14-16(12-22(30)31)19-5-3-4-6-21(19)29/h3-6,9-11,14-15H,2,7-8,12-13H2,1H3,(H,30,31).
What are the key properties of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid?
2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid has a molecular weight of 444.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid is sourced from PubChem (CID 71223494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).