3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid

C55H53BrN2O4 — CID 143738351

IUPAC3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid
SMILESCOC(=O)C(Cc1ccccc1)c1cn(Cc2ccc(C(C)Cc3ccccc3CC(C(=O)O)c3cn(Cc4ccc(C(C)C)cc4)c4ccccc34)cc2)c2ccc(Br)cc12
InChIInChI=1S/C55H53BrN2O4/c1-36(2)41-22-18-39(19-23-41)32-57-34-50(46-16-10-11-17-52(46)57)48(54(59)60)30-44-15-9-8-14-43(44)28-37(3)42-24-20-40(21-25-42)33-58-35-51(47-31-45(56)26-27-53(47)58)49(55(61)62-4)29-38-12-6-5-7-13-38/h5-27,31,34-37,48-49H,28-30,32-33H2,1-4H3,(H,59,60)
InChIKeyRZRLCCZMZKCINH-UHFFFAOYSA-N
MW885.94 g/mol
LogP12.83
Rot. Bonds16

About 3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid

3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 143738351) has the molecular formula C55H53BrN2O4 and a molecular weight of 885.94 g/mol. Its IUPAC name is 3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid
PubChem CID143738351
Molecular FormulaC55H53BrN2O4
Molecular Weight885.94 g/mol
Exact Mass884.32
IUPAC Name3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid
SMILESCOC(=O)C(Cc1ccccc1)c1cn(Cc2ccc(C(C)Cc3ccccc3CC(C(=O)O)c3cn(Cc4ccc(C(C)C)cc4)c4ccccc34)cc2)c2ccc(Br)cc12
InChIInChI=1S/C55H53BrN2O4/c1-36(2)41-22-18-39(19-23-41)32-57-34-50(46-16-10-11-17-52(46)57)48(54(59)60)30-44-15-9-8-14-43(44)28-37(3)42-24-20-40(21-25-42)33-58-35-51(47-31-45(56)26-27-53(47)58)49(55(61)62-4)29-38-12-6-5-7-13-38/h5-27,31,34-37,48-49H,28-30,32-33H2,1-4H3,(H,59,60)
InChIKeyRZRLCCZMZKCINH-UHFFFAOYSA-N
XLogP12.83
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.94
LogP ≤ 512.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid with MolForge

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Related Compounds

2-[5-Bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 25106858
ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate
CID 134944061
2,2-Bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid
CID 87856633
2-[5-Bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
2-[5-Bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid
CID 25106940
2-[5-Bromo-1-[(4-isopropylphenyl)methyl]indol-3-yl]acetic acid
CID 49775519
Methyl 2-[5-bromo-1-(2-methyl-4-nitro-phenyl)indol-3-yl]-2-phenyl-acetate
CID 49775844
2-[5-Bromo-1-(2-methyl-4-nitro-phenyl)indol-3-yl]-2-phenyl-acetic acid
CID 49775845
Methyl 2-[5-bromo-1-(2-methyl-4-nitro-phenyl)indol-3-yl]-2-(2-methyl-4-nitro-phenyl)acetate
CID 49775853
Methyl 2-[5-bromo-1-(2-methyl-4-nitro-phenyl)indol-3-yl]-3-phenyl-propanoate
CID 49775854
2-[5-Bromo-1-(2-methyl-4-nitro-phenyl)indol-3-yl]-3-phenyl-propanoic acid
CID 49775855
Methyl 2-[5-bromo-1-(2-methyl-4-nitro-phenyl)indol-3-yl]-3-(4-isopropylphenyl)propanoate
CID 49775927

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid (CID 143738351) is 3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid is COC(=O)C(Cc1ccccc1)c1cn(Cc2ccc(C(C)Cc3ccccc3CC(C(=O)O)c3cn(Cc4ccc(C(C)C)cc4)c4ccccc34)cc2)c2ccc(Br)cc12.
What is the InChIKey of 3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is RZRLCCZMZKCINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53BrN2O4/c1-36(2)41-22-18-39(19-23-41)32-57-34-50(46-16-10-11-17-52(46)57)48(54(59)60)30-44-15-9-8-14-43(44)28-37(3)42-24-20-40(21-25-42)33-58-35-51(47-31-45(56)26-27-53(47)58)49(55(61)62-4)29-38-12-6-5-7-13-38/h5-27,31,34-37,48-49H,28-30,32-33H2,1-4H3,(H,59,60).
What are the key properties of 3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid?
3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 885.94 g/mol, XLogP of 12.83, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[[5-bromo-3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)indol-1-yl]methyl]phenyl]propyl]phenyl]-2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 143738351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).