bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate

C46H50F6N4O7 — CID 88787103

IUPACbis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate
SMILESCC(C)(Cc1c[nH]c2ccccc12)NCC(COc1ccccc1C(F)(F)F)OC(=O)C(=O)OC(CNC(C)(C)Cc1c[nH]c2ccccc12)COc1ccccc1C(F)(F)F.O
InChIInChI=1S/C46H48F6N4O6.H2O/c1-43(2,21-29-23-53-37-17-9-5-13-33(29)37)55-25-31(27-59-39-19-11-7-15-35(39)45(47,48)49)61-41(57)42(58)62-32(28-60-40-20-12-8-16-36(40)46(50,51)52)26-56-44(3,4)22-30-24-54-38-18-10-6-14-34(30)38;/h5-20,23-24,31-32,53-56H,21-22,25-28H2,1-4H3;1H2
InChIKeyZOKDUNOXFFZDCE-UHFFFAOYSA-N
MW884.92 g/mol
LogP8.37
Rot. Bonds18

About bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate

bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate (PubChem CID 88787103) has the molecular formula C46H50F6N4O7 and a molecular weight of 884.92 g/mol. Its IUPAC name is bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate.

Molecular Properties

Compound Namebis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate
PubChem CID88787103
Molecular FormulaC46H50F6N4O7
Molecular Weight884.92 g/mol
Exact Mass884.36
IUPAC Namebis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate
SMILESCC(C)(Cc1c[nH]c2ccccc12)NCC(COc1ccccc1C(F)(F)F)OC(=O)C(=O)OC(CNC(C)(C)Cc1c[nH]c2ccccc12)COc1ccccc1C(F)(F)F.O
InChIInChI=1S/C46H48F6N4O6.H2O/c1-43(2,21-29-23-53-37-17-9-5-13-33(29)37)55-25-31(27-59-39-19-11-7-15-35(39)45(47,48)49)61-41(57)42(58)62-32(28-60-40-20-12-8-16-36(40)46(50,51)52)26-56-44(3,4)22-30-24-54-38-18-10-6-14-34(30)38;/h5-20,23-24,31-32,53-56H,21-22,25-28H2,1-4H3;1H2
InChIKeyZOKDUNOXFFZDCE-UHFFFAOYSA-N
XLogP8.37
TPSA158.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.92
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate?
The IUPAC name of bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate (CID 88787103) is bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate.
What is the SMILES notation for bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate?
The canonical SMILES for bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate is CC(C)(Cc1c[nH]c2ccccc12)NCC(COc1ccccc1C(F)(F)F)OC(=O)C(=O)OC(CNC(C)(C)Cc1c[nH]c2ccccc12)COc1ccccc1C(F)(F)F.O.
What is the InChIKey of bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate?
The InChIKey is ZOKDUNOXFFZDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F6N4O6.H2O/c1-43(2,21-29-23-53-37-17-9-5-13-33(29)37)55-25-31(27-59-39-19-11-7-15-35(39)45(47,48)49)61-41(57)42(58)62-32(28-60-40-20-12-8-16-36(40)46(50,51)52)26-56-44(3,4)22-30-24-54-38-18-10-6-14-34(30)38;/h5-20,23-24,31-32,53-56H,21-22,25-28H2,1-4H3;1H2.
What are the key properties of bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate?
bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate has a molecular weight of 884.92 g/mol, XLogP of 8.37, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl] oxalate;hydrate is sourced from PubChem (CID 88787103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).