N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide

C42H49F2N3O4Si — CID 123402642

IUPACN-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1ccc(Oc2c(Cc3ccccc3)c3cc(-c4c(F)cc(N5CCOCC5)cc4F)ccc3n2COCC[Si](C)(C)C)cc1
InChIInChI=1S/C42H49F2N3O4Si/c1-29(48)45-42(2,3)32-13-15-34(16-14-32)51-41-36(24-30-10-8-7-9-11-30)35-25-31(12-17-39(35)47(41)28-50-22-23-52(4,5)6)40-37(43)26-33(27-38(40)44)46-18-20-49-21-19-46/h7-17,25-27H,18-24,28H2,1-6H3,(H,45,48)
InChIKeyQNWYILXKYGYTKL-UHFFFAOYSA-N
MW725.95 g/mol
LogP9.49
Rot. Bonds13

About N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide

N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide (PubChem CID 123402642) has the molecular formula C42H49F2N3O4Si and a molecular weight of 725.95 g/mol. Its IUPAC name is N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide
PubChem CID123402642
Molecular FormulaC42H49F2N3O4Si
Molecular Weight725.95 g/mol
Exact Mass725.35
IUPAC NameN-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1ccc(Oc2c(Cc3ccccc3)c3cc(-c4c(F)cc(N5CCOCC5)cc4F)ccc3n2COCC[Si](C)(C)C)cc1
InChIInChI=1S/C42H49F2N3O4Si/c1-29(48)45-42(2,3)32-13-15-34(16-14-32)51-41-36(24-30-10-8-7-9-11-30)35-25-31(12-17-39(35)47(41)28-50-22-23-52(4,5)6)40-37(43)26-33(27-38(40)44)46-18-20-49-21-19-46/h7-17,25-27H,18-24,28H2,1-6H3,(H,45,48)
InChIKeyQNWYILXKYGYTKL-UHFFFAOYSA-N
XLogP9.49
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.95
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide (CID 123402642) is N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1ccc(Oc2c(Cc3ccccc3)c3cc(-c4c(F)cc(N5CCOCC5)cc4F)ccc3n2COCC[Si](C)(C)C)cc1.
What is the InChIKey of N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide?
The InChIKey is QNWYILXKYGYTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F2N3O4Si/c1-29(48)45-42(2,3)32-13-15-34(16-14-32)51-41-36(24-30-10-8-7-9-11-30)35-25-31(12-17-39(35)47(41)28-50-22-23-52(4,5)6)40-37(43)26-33(27-38(40)44)46-18-20-49-21-19-46/h7-17,25-27H,18-24,28H2,1-6H3,(H,45,48).
What are the key properties of N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide?
N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide has a molecular weight of 725.95 g/mol, XLogP of 9.49, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-benzyl-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)indol-2-yl]oxyphenyl]propan-2-yl]acetamide is sourced from PubChem (CID 123402642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).