N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone

C25H26Cl2N2O5Si — CID 160708554

IUPACN-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone
SMILESCC(=O)Nc1cc(Cl)c(C(=O)CO)cc1C#C[Si](C)(C)C.O=C(CO)c1cc2cc[nH]c2cc1Cl
InChIInChI=1S/C15H18ClNO3Si.C10H8ClNO2/c1-10(19)17-14-8-13(16)12(15(20)9-18)7-11(14)5-6-21(2,3)4;11-8-4-9-6(1-2-12-9)3-7(8)10(14)5-13/h7-8,18H,9H2,1-4H3,(H,17,19);1-4,12-13H,5H2
InChIKeyRRNWCOKWTGYZJR-UHFFFAOYSA-N
MW533.48 g/mol
LogP4.70
Rot. Bonds5

About N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone

N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone (PubChem CID 160708554) has the molecular formula C25H26Cl2N2O5Si and a molecular weight of 533.48 g/mol. Its IUPAC name is N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone.

Molecular Properties

Compound NameN-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone
PubChem CID160708554
Molecular FormulaC25H26Cl2N2O5Si
Molecular Weight533.48 g/mol
Exact Mass532.10
IUPAC NameN-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone
SMILESCC(=O)Nc1cc(Cl)c(C(=O)CO)cc1C#C[Si](C)(C)C.O=C(CO)c1cc2cc[nH]c2cc1Cl
InChIInChI=1S/C15H18ClNO3Si.C10H8ClNO2/c1-10(19)17-14-8-13(16)12(15(20)9-18)7-11(14)5-6-21(2,3)4;11-8-4-9-6(1-2-12-9)3-7(8)10(14)5-13/h7-8,18H,9H2,1-4H3,(H,17,19);1-4,12-13H,5H2
InChIKeyRRNWCOKWTGYZJR-UHFFFAOYSA-N
XLogP4.70
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone?
The IUPAC name of N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone (CID 160708554) is N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone.
What is the SMILES notation for N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone?
The canonical SMILES for N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone is CC(=O)Nc1cc(Cl)c(C(=O)CO)cc1C#C[Si](C)(C)C.O=C(CO)c1cc2cc[nH]c2cc1Cl.
What is the InChIKey of N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone?
The InChIKey is RRNWCOKWTGYZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3Si.C10H8ClNO2/c1-10(19)17-14-8-13(16)12(15(20)9-18)7-11(14)5-6-21(2,3)4;11-8-4-9-6(1-2-12-9)3-7(8)10(14)5-13/h7-8,18H,9H2,1-4H3,(H,17,19);1-4,12-13H,5H2.
What are the key properties of N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone?
N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone has a molecular weight of 533.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone is sourced from PubChem (CID 160708554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).