2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid

C25H29N5O4Si — CID 156717882

IUPAC2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid
SMILESC[Si](C)(C)CCOCn1ncc2cc(C(=O)Nc3nc(CC(=O)O)cn3-c3ccccc3)ccc21
InChIInChI=1S/C25H29N5O4Si/c1-35(2,3)12-11-34-17-30-22-10-9-18(13-19(22)15-26-30)24(33)28-25-27-20(14-23(31)32)16-29(25)21-7-5-4-6-8-21/h4-10,13,15-16H,11-12,14,17H2,1-3H3,(H,31,32)(H,27,28,33)
InChIKeyHAIVEBOMAMHHSR-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.41
Rot. Bonds10

About 2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid

2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid (PubChem CID 156717882) has the molecular formula C25H29N5O4Si and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid
PubChem CID156717882
Molecular FormulaC25H29N5O4Si
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid
SMILESC[Si](C)(C)CCOCn1ncc2cc(C(=O)Nc3nc(CC(=O)O)cn3-c3ccccc3)ccc21
InChIInChI=1S/C25H29N5O4Si/c1-35(2,3)12-11-34-17-30-22-10-9-18(13-19(22)15-26-30)24(33)28-25-27-20(14-23(31)32)16-29(25)21-7-5-4-6-8-21/h4-10,13,15-16H,11-12,14,17H2,1-3H3,(H,31,32)(H,27,28,33)
InChIKeyHAIVEBOMAMHHSR-UHFFFAOYSA-N
XLogP4.41
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid?
The IUPAC name of 2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid (CID 156717882) is 2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid is C[Si](C)(C)CCOCn1ncc2cc(C(=O)Nc3nc(CC(=O)O)cn3-c3ccccc3)ccc21.
What is the InChIKey of 2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid?
The InChIKey is HAIVEBOMAMHHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4Si/c1-35(2,3)12-11-34-17-30-22-10-9-18(13-19(22)15-26-30)24(33)28-25-27-20(14-23(31)32)16-29(25)21-7-5-4-6-8-21/h4-10,13,15-16H,11-12,14,17H2,1-3H3,(H,31,32)(H,27,28,33).
What are the key properties of 2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid?
2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid has a molecular weight of 491.62 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid is sourced from PubChem (CID 156717882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).