2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid

C34H44N2O6Si — CID 169092213

IUPAC2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cn2cc3cccc(C(=O)O)c3n2)OCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C34H44N2O6Si/c1-23-28(39-5)19-26(20-29(23)40-6)32(42-43(7,8)34(2,3)4)30(41-18-17-24-13-10-9-11-14-24)22-36-21-25-15-12-16-27(33(37)38)31(25)35-36/h9-16,19-21,30,32H,17-18,22H2,1-8H3,(H,37,38)/t30-,32+/m0/s1
InChIKeyVTJOSQGOXHDTBJ-XDFJSJKPSA-N
MW604.82 g/mol
LogP7.45
Rot. Bonds13

About 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid

2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid (PubChem CID 169092213) has the molecular formula C34H44N2O6Si and a molecular weight of 604.82 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid
PubChem CID169092213
Molecular FormulaC34H44N2O6Si
Molecular Weight604.82 g/mol
Exact Mass604.30
IUPAC Name2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cn2cc3cccc(C(=O)O)c3n2)OCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C34H44N2O6Si/c1-23-28(39-5)19-26(20-29(23)40-6)32(42-43(7,8)34(2,3)4)30(41-18-17-24-13-10-9-11-14-24)22-36-21-25-15-12-16-27(33(37)38)31(25)35-36/h9-16,19-21,30,32H,17-18,22H2,1-8H3,(H,37,38)/t30-,32+/m0/s1
InChIKeyVTJOSQGOXHDTBJ-XDFJSJKPSA-N
XLogP7.45
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid?
The IUPAC name of 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid (CID 169092213) is 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid.
What is the SMILES notation for 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid?
The canonical SMILES for 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid is COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cn2cc3cccc(C(=O)O)c3n2)OCCc2ccccc2)cc(OC)c1C.
What is the InChIKey of 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid?
The InChIKey is VTJOSQGOXHDTBJ-XDFJSJKPSA-N. The full InChI is InChI=1S/C34H44N2O6Si/c1-23-28(39-5)19-26(20-29(23)40-6)32(42-43(7,8)34(2,3)4)30(41-18-17-24-13-10-9-11-14-24)22-36-21-25-15-12-16-27(33(37)38)31(25)35-36/h9-16,19-21,30,32H,17-18,22H2,1-8H3,(H,37,38)/t30-,32+/m0/s1.
What are the key properties of 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid?
2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid has a molecular weight of 604.82 g/mol, XLogP of 7.45, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid is sourced from PubChem (CID 169092213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).