1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one

C30H35FN2O3Si — CID 170521485

IUPAC1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one
SMILESCCOc1cc(C(=O)CCc2cccc3cnn(COCC[Si](C)(C)C)c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C30H35FN2O3Si/c1-5-36-29-19-24(12-14-27(29)23-9-7-11-26(31)18-23)28(34)15-13-22-8-6-10-25-20-32-33(30(22)25)21-35-16-17-37(2,3)4/h6-12,14,18-20H,5,13,15-17,21H2,1-4H3
InChIKeyUHTAKCFDLWLOHM-UHFFFAOYSA-N
MW518.71 g/mol
LogP7.37
Rot. Bonds12

About 1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one

1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one (PubChem CID 170521485) has the molecular formula C30H35FN2O3Si and a molecular weight of 518.71 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one
PubChem CID170521485
Molecular FormulaC30H35FN2O3Si
Molecular Weight518.71 g/mol
Exact Mass518.24
IUPAC Name1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one
SMILESCCOc1cc(C(=O)CCc2cccc3cnn(COCC[Si](C)(C)C)c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C30H35FN2O3Si/c1-5-36-29-19-24(12-14-27(29)23-9-7-11-26(31)18-23)28(34)15-13-22-8-6-10-25-20-32-33(30(22)25)21-35-16-17-37(2,3)4/h6-12,14,18-20H,5,13,15-17,21H2,1-4H3
InChIKeyUHTAKCFDLWLOHM-UHFFFAOYSA-N
XLogP7.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one?
The IUPAC name of 1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one (CID 170521485) is 1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one.
What is the SMILES notation for 1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one?
The canonical SMILES for 1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one is CCOc1cc(C(=O)CCc2cccc3cnn(COCC[Si](C)(C)C)c23)ccc1-c1cccc(F)c1.
What is the InChIKey of 1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one?
The InChIKey is UHTAKCFDLWLOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O3Si/c1-5-36-29-19-24(12-14-27(29)23-9-7-11-26(31)18-23)28(34)15-13-22-8-6-10-25-20-32-33(30(22)25)21-35-16-17-37(2,3)4/h6-12,14,18-20H,5,13,15-17,21H2,1-4H3.
What are the key properties of 1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one?
1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one has a molecular weight of 518.71 g/mol, XLogP of 7.37, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-4-(3-fluorophenyl)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]propan-1-one is sourced from PubChem (CID 170521485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).