carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile

C26H26FN3O2Si — CID 160982876

IUPACcarbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile
SMILESCc1c(N(c2ccc(C#C[Si](C)(C)C)c(F)c2)C2CCC2)[nH]c2cc(C#N)ccc12.O=C=O
InChIInChI=1S/C25H26FN3Si.CO2/c1-17-22-11-8-18(16-27)14-24(22)28-25(17)29(20-6-5-7-20)21-10-9-19(23(26)15-21)12-13-30(2,3)4;2-1-3/h8-11,14-15,20,28H,5-7H2,1-4H3;
InChIKeySZSZMVHQGODETR-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.82
Rot. Bonds3

About carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile

carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile (PubChem CID 160982876) has the molecular formula C26H26FN3O2Si and a molecular weight of 459.60 g/mol. Its IUPAC name is carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Namecarbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile
PubChem CID160982876
Molecular FormulaC26H26FN3O2Si
Molecular Weight459.60 g/mol
Exact Mass459.18
IUPAC Namecarbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile
SMILESCc1c(N(c2ccc(C#C[Si](C)(C)C)c(F)c2)C2CCC2)[nH]c2cc(C#N)ccc12.O=C=O
InChIInChI=1S/C25H26FN3Si.CO2/c1-17-22-11-8-18(16-27)14-24(22)28-25(17)29(20-6-5-7-20)21-10-9-19(23(26)15-21)12-13-30(2,3)4;2-1-3/h8-11,14-15,20,28H,5-7H2,1-4H3;
InChIKeySZSZMVHQGODETR-UHFFFAOYSA-N
XLogP5.82
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile?
The IUPAC name of carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile (CID 160982876) is carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile.
What is the SMILES notation for carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile?
The canonical SMILES for carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile is Cc1c(N(c2ccc(C#C[Si](C)(C)C)c(F)c2)C2CCC2)[nH]c2cc(C#N)ccc12.O=C=O.
What is the InChIKey of carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile?
The InChIKey is SZSZMVHQGODETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3Si.CO2/c1-17-22-11-8-18(16-27)14-24(22)28-25(17)29(20-6-5-7-20)21-10-9-19(23(26)15-21)12-13-30(2,3)4;2-1-3/h8-11,14-15,20,28H,5-7H2,1-4H3;.
What are the key properties of carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile?
carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile has a molecular weight of 459.60 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 160982876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).