methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate

C32H30N2O2 — CID 134140899

IUPACmethyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2cn(Cc3ccc(-c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C32H30N2O2/c1-36-32(35)28-17-11-24(12-18-28)21-33-20-19-29-23-34(31-10-6-5-9-30(29)31)22-25-13-15-27(16-14-25)26-7-3-2-4-8-26/h2-18,23,33H,19-22H2,1H3
InChIKeyWBJXDSZDNPNIFI-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.48
Rot. Bonds9

About methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate

methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate (PubChem CID 134140899) has the molecular formula C32H30N2O2 and a molecular weight of 474.60 g/mol. Its IUPAC name is methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate
PubChem CID134140899
Molecular FormulaC32H30N2O2
Molecular Weight474.60 g/mol
Exact Mass474.23
IUPAC Namemethyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2cn(Cc3ccc(-c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C32H30N2O2/c1-36-32(35)28-17-11-24(12-18-28)21-33-20-19-29-23-34(31-10-6-5-9-30(29)31)22-25-13-15-27(16-14-25)26-7-3-2-4-8-26/h2-18,23,33H,19-22H2,1H3
InChIKeyWBJXDSZDNPNIFI-UHFFFAOYSA-N
XLogP6.48
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate (CID 134140899) is methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCCc2cn(Cc3ccc(-c4ccccc4)cc3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate?
The InChIKey is WBJXDSZDNPNIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O2/c1-36-32(35)28-17-11-24(12-18-28)21-33-20-19-29-23-34(31-10-6-5-9-30(29)31)22-25-13-15-27(16-14-25)26-7-3-2-4-8-26/h2-18,23,33H,19-22H2,1H3.
What are the key properties of methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate?
methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate has a molecular weight of 474.60 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate is sourced from PubChem (CID 134140899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).