2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate

C44H33F2N5O3 — CID 67186339

IUPAC2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate
SMILESO=C(NCCOC(=O)c1cccc(-c2cccc3nn(Cc4ccc(F)cc4)cc23)c1)c1cccc(-c2cccc3nn(Cc4ccc(F)cc4)cc23)c1
InChIInChI=1S/C44H33F2N5O3/c45-35-17-13-29(14-18-35)25-50-27-39-37(9-3-11-41(39)48-50)31-5-1-7-33(23-31)43(52)47-21-22-54-44(53)34-8-2-6-32(24-34)38-10-4-12-42-40(38)28-51(49-42)26-30-15-19-36(46)20-16-30/h1-20,23-24,27-28H,21-22,25-26H2,(H,47,52)
InChIKeyQLHLHRSEJQWEMD-UHFFFAOYSA-N
MW717.78 g/mol
LogP8.68
Rot. Bonds11

About 2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate

2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate (PubChem CID 67186339) has the molecular formula C44H33F2N5O3 and a molecular weight of 717.78 g/mol. Its IUPAC name is 2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate.

Molecular Properties

Compound Name2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate
PubChem CID67186339
Molecular FormulaC44H33F2N5O3
Molecular Weight717.78 g/mol
Exact Mass717.26
IUPAC Name2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate
SMILESO=C(NCCOC(=O)c1cccc(-c2cccc3nn(Cc4ccc(F)cc4)cc23)c1)c1cccc(-c2cccc3nn(Cc4ccc(F)cc4)cc23)c1
InChIInChI=1S/C44H33F2N5O3/c45-35-17-13-29(14-18-35)25-50-27-39-37(9-3-11-41(39)48-50)31-5-1-7-33(23-31)43(52)47-21-22-54-44(53)34-8-2-6-32(24-34)38-10-4-12-42-40(38)28-51(49-42)26-30-15-19-36(46)20-16-30/h1-20,23-24,27-28H,21-22,25-26H2,(H,47,52)
InChIKeyQLHLHRSEJQWEMD-UHFFFAOYSA-N
XLogP8.68
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.78
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate?
The IUPAC name of 2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate (CID 67186339) is 2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate.
What is the SMILES notation for 2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate?
The canonical SMILES for 2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate is O=C(NCCOC(=O)c1cccc(-c2cccc3nn(Cc4ccc(F)cc4)cc23)c1)c1cccc(-c2cccc3nn(Cc4ccc(F)cc4)cc23)c1.
What is the InChIKey of 2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate?
The InChIKey is QLHLHRSEJQWEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33F2N5O3/c45-35-17-13-29(14-18-35)25-50-27-39-37(9-3-11-41(39)48-50)31-5-1-7-33(23-31)43(52)47-21-22-54-44(53)34-8-2-6-32(24-34)38-10-4-12-42-40(38)28-51(49-42)26-30-15-19-36(46)20-16-30/h1-20,23-24,27-28H,21-22,25-26H2,(H,47,52).
What are the key properties of 2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate?
2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate has a molecular weight of 717.78 g/mol, XLogP of 8.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate is sourced from PubChem (CID 67186339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).