4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide

C27H27N5O4Si — CID 170562660

IUPAC4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide
SMILESC[Si](C)(C)CCOCn1nc(-c2cccc([N+](=O)[O-])c2)c2cc(NC(=O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C27H27N5O4Si/c1-37(2,3)14-13-36-18-31-25-12-11-22(29-27(33)20-9-7-19(17-28)8-10-20)16-24(25)26(30-31)21-5-4-6-23(15-21)32(34)35/h4-12,15-16H,13-14,18H2,1-3H3,(H,29,33)
InChIKeyIMXNDUPHCVLFBM-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.05
Rot. Bonds9

About 4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide

4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide (PubChem CID 170562660) has the molecular formula C27H27N5O4Si and a molecular weight of 513.63 g/mol. Its IUPAC name is 4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide
PubChem CID170562660
Molecular FormulaC27H27N5O4Si
Molecular Weight513.63 g/mol
Exact Mass513.18
IUPAC Name4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide
SMILESC[Si](C)(C)CCOCn1nc(-c2cccc([N+](=O)[O-])c2)c2cc(NC(=O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C27H27N5O4Si/c1-37(2,3)14-13-36-18-31-25-12-11-22(29-27(33)20-9-7-19(17-28)8-10-20)16-24(25)26(30-31)21-5-4-6-23(15-21)32(34)35/h4-12,15-16H,13-14,18H2,1-3H3,(H,29,33)
InChIKeyIMXNDUPHCVLFBM-UHFFFAOYSA-N
XLogP6.05
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide?
The IUPAC name of 4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide (CID 170562660) is 4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide?
The canonical SMILES for 4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide is C[Si](C)(C)CCOCn1nc(-c2cccc([N+](=O)[O-])c2)c2cc(NC(=O)c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide?
The InChIKey is IMXNDUPHCVLFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4Si/c1-37(2,3)14-13-36-18-31-25-12-11-22(29-27(33)20-9-7-19(17-28)8-10-20)16-24(25)26(30-31)21-5-4-6-23(15-21)32(34)35/h4-12,15-16H,13-14,18H2,1-3H3,(H,29,33).
What are the key properties of 4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide?
4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide has a molecular weight of 513.63 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(3-nitrophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzamide is sourced from PubChem (CID 170562660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).