[(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid

C19H27N3O5Si — CID 69072732

IUPAC[(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid
SMILESCOC(=O)/C(=C\c1cc(C)c2nn(COCC[Si](C)(C)C)cc2c1)NC(=O)O
InChIInChI=1S/C19H27N3O5Si/c1-13-8-14(10-16(18(23)26-2)20-19(24)25)9-15-11-22(21-17(13)15)12-27-6-7-28(3,4)5/h8-11,20H,6-7,12H2,1-5H3,(H,24,25)/b16-10+
InChIKeyPFDUVCXWRNHUNZ-MHWRWJLKSA-N
MW405.53 g/mol
LogP3.44
Rot. Bonds8

About [(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid

[(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid (PubChem CID 69072732) has the molecular formula C19H27N3O5Si and a molecular weight of 405.53 g/mol. Its IUPAC name is [(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid
PubChem CID69072732
Molecular FormulaC19H27N3O5Si
Molecular Weight405.53 g/mol
Exact Mass405.17
IUPAC Name[(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid
SMILESCOC(=O)/C(=C\c1cc(C)c2nn(COCC[Si](C)(C)C)cc2c1)NC(=O)O
InChIInChI=1S/C19H27N3O5Si/c1-13-8-14(10-16(18(23)26-2)20-19(24)25)9-15-11-22(21-17(13)15)12-27-6-7-28(3,4)5/h8-11,20H,6-7,12H2,1-5H3,(H,24,25)/b16-10+
InChIKeyPFDUVCXWRNHUNZ-MHWRWJLKSA-N
XLogP3.44
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid?
The IUPAC name of [(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid (CID 69072732) is [(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid.
What is the SMILES notation for [(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid?
The canonical SMILES for [(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid is COC(=O)/C(=C\c1cc(C)c2nn(COCC[Si](C)(C)C)cc2c1)NC(=O)O.
What is the InChIKey of [(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid?
The InChIKey is PFDUVCXWRNHUNZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H27N3O5Si/c1-13-8-14(10-16(18(23)26-2)20-19(24)25)9-15-11-22(21-17(13)15)12-27-6-7-28(3,4)5/h8-11,20H,6-7,12H2,1-5H3,(H,24,25)/b16-10+.
What are the key properties of [(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid?
[(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid has a molecular weight of 405.53 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methoxy-1-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-oxoprop-1-en-2-yl]carbamic acid is sourced from PubChem (CID 69072732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).