2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid

C24H25F3N2O5 — CID 57166434

IUPAC2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid
SMILESCC(C)(Cc1c[nH]c2ccccc12)NCC(COc1ccccc1C(F)(F)F)OC(=O)C(=O)O
InChIInChI=1S/C24H25F3N2O5/c1-23(2,11-15-12-28-19-9-5-3-7-17(15)19)29-13-16(34-22(32)21(30)31)14-33-20-10-6-4-8-18(20)24(25,26)27/h3-10,12,16,28-29H,11,13-14H2,1-2H3,(H,30,31)
InChIKeyCDXORNLWIGXYAS-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.17
Rot. Bonds9

About 2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid

2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid (PubChem CID 57166434) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid
PubChem CID57166434
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid
SMILESCC(C)(Cc1c[nH]c2ccccc12)NCC(COc1ccccc1C(F)(F)F)OC(=O)C(=O)O
InChIInChI=1S/C24H25F3N2O5/c1-23(2,11-15-12-28-19-9-5-3-7-17(15)19)29-13-16(34-22(32)21(30)31)14-33-20-10-6-4-8-18(20)24(25,26)27/h3-10,12,16,28-29H,11,13-14H2,1-2H3,(H,30,31)
InChIKeyCDXORNLWIGXYAS-UHFFFAOYSA-N
XLogP4.17
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 12619630
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
CID 12619640
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-phenoxypropan-2-ol
CID 12619618
3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid
CID 58847510
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 23330538
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-pentoxypropan-2-ol
CID 70500153
3-[2-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]ethoxy]-4-(2-methylpropoxy)phenol;hydrochloride
CID 19919968
N-[1-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3587295
2,2-difluoro-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide
CID 138693223
2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid
CID 170655480
N-[2-[2-(cyclopropylmethoxy)phenoxy]ethyl]-1-(1H-indol-3-yl)-2-methylpropan-2-amine;hydrochloride
CID 19919936

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid (CID 57166434) is 2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid is CC(C)(Cc1c[nH]c2ccccc12)NCC(COc1ccccc1C(F)(F)F)OC(=O)C(=O)O.
What is the InChIKey of 2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid?
The InChIKey is CDXORNLWIGXYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-23(2,11-15-12-28-19-9-5-3-7-17(15)19)29-13-16(34-22(32)21(30)31)14-33-20-10-6-4-8-18(20)24(25,26)27/h3-10,12,16,28-29H,11,13-14H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid?
2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid has a molecular weight of 478.47 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 57166434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).