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

C24H22F4N2O3 — CID 71223470

IUPAC2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccc(F)c12)C(=O)C1CC1
InChIInChI=1S/C24H22F4N2O3/c1-2-29(23(33)14-6-7-14)11-15-10-16(24(26,27)28)8-9-17(15)18-12-30(13-21(31)32)20-5-3-4-19(25)22(18)20/h3-5,8-10,12,14H,2,6-7,11,13H2,1H3,(H,31,32)
InChIKeyXNUMUSGTIOCOKS-UHFFFAOYSA-N
MW462.44 g/mol
LogP5.31
Rot. Bonds7

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

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid (PubChem CID 71223470) has the molecular formula C24H22F4N2O3 and a molecular weight of 462.44 g/mol. Its IUPAC name is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid
PubChem CID71223470
Molecular FormulaC24H22F4N2O3
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccc(F)c12)C(=O)C1CC1
InChIInChI=1S/C24H22F4N2O3/c1-2-29(23(33)14-6-7-14)11-15-10-16(24(26,27)28)8-9-17(15)18-12-30(13-21(31)32)20-5-3-4-19(25)22(18)20/h3-5,8-10,12,14H,2,6-7,11,13H2,1H3,(H,31,32)
InChIKeyXNUMUSGTIOCOKS-UHFFFAOYSA-N
XLogP5.31
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid (CID 71223470) is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccc(F)c12)C(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid?
The InChIKey is XNUMUSGTIOCOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O3/c1-2-29(23(33)14-6-7-14)11-15-10-16(24(26,27)28)8-9-17(15)18-12-30(13-21(31)32)20-5-3-4-19(25)22(18)20/h3-5,8-10,12,14H,2,6-7,11,13H2,1H3,(H,31,32).
What are the key properties of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid?
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid has a molecular weight of 462.44 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindol-1-yl]acetic acid is sourced from PubChem (CID 71223470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).