2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid

C27H24F3N3O3 — CID 71226603

IUPAC2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCCN(Cc1ccccc1-n1cc(CC(=O)O)c2ccc(C(F)(F)F)cc21)C(=O)Cc1ccccn1
InChIInChI=1S/C27H24F3N3O3/c1-2-32(25(34)15-21-8-5-6-12-31-21)16-18-7-3-4-9-23(18)33-17-19(13-26(35)36)22-11-10-20(14-24(22)33)27(28,29)30/h3-12,14,17H,2,13,15-16H2,1H3,(H,35,36)
InChIKeyMHJOSPQTEZWGBJ-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.26
Rot. Bonds8

About 2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid

2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid (PubChem CID 71226603) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid
PubChem CID71226603
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCCN(Cc1ccccc1-n1cc(CC(=O)O)c2ccc(C(F)(F)F)cc21)C(=O)Cc1ccccn1
InChIInChI=1S/C27H24F3N3O3/c1-2-32(25(34)15-21-8-5-6-12-31-21)16-18-7-3-4-9-23(18)33-17-19(13-26(35)36)22-11-10-20(14-24(22)33)27(28,29)30/h3-12,14,17H,2,13,15-16H2,1H3,(H,35,36)
InChIKeyMHJOSPQTEZWGBJ-UHFFFAOYSA-N
XLogP5.26
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid (CID 71226603) is 2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid is CCN(Cc1ccccc1-n1cc(CC(=O)O)c2ccc(C(F)(F)F)cc21)C(=O)Cc1ccccn1.
What is the InChIKey of 2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid?
The InChIKey is MHJOSPQTEZWGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-2-32(25(34)15-21-8-5-6-12-31-21)16-18-7-3-4-9-23(18)33-17-19(13-26(35)36)22-11-10-20(14-24(22)33)27(28,29)30/h3-12,14,17H,2,13,15-16H2,1H3,(H,35,36).
What are the key properties of 2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid?
2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid has a molecular weight of 495.50 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 71226603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).