tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate

C28H40N4O4Si — CID 54577000

IUPACtert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1ccc(-c2nn(COCC[Si](C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C28H40N4O4Si/c1-28(2,3)36-27(34)30-17-9-16-29-26(33)22-14-12-21(13-15-22)25-23-10-7-8-11-24(23)32(31-25)20-35-18-19-37(4,5)6/h7-8,10-15H,9,16-20H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyPWABGMDBJDPMSC-UHFFFAOYSA-N
MW524.74 g/mol
LogP5.66
Rot. Bonds11

About tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate

tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate (PubChem CID 54577000) has the molecular formula C28H40N4O4Si and a molecular weight of 524.74 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate
PubChem CID54577000
Molecular FormulaC28H40N4O4Si
Molecular Weight524.74 g/mol
Exact Mass524.28
IUPAC Nametert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1ccc(-c2nn(COCC[Si](C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C28H40N4O4Si/c1-28(2,3)36-27(34)30-17-9-16-29-26(33)22-14-12-21(13-15-22)25-23-10-7-8-11-24(23)32(31-25)20-35-18-19-37(4,5)6/h7-8,10-15H,9,16-20H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyPWABGMDBJDPMSC-UHFFFAOYSA-N
XLogP5.66
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 55.66
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'}

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Related Compounds

tert-butyl N-[2-[5-methoxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]ethyl]carbamate
CID 168946645
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate
CID 138461102
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate
CID 144697790
tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
CID 140808849
1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
CID 22486277
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
tert-butyl N-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
CID 152533189
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate (CID 54577000) is tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)c1ccc(-c2nn(COCC[Si](C)(C)C)c3ccccc23)cc1.
What is the InChIKey of tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate?
The InChIKey is PWABGMDBJDPMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4Si/c1-28(2,3)36-27(34)30-17-9-16-29-26(33)22-14-12-21(13-15-22)25-23-10-7-8-11-24(23)32(31-25)20-35-18-19-37(4,5)6/h7-8,10-15H,9,16-20H2,1-6H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate has a molecular weight of 524.74 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate is sourced from PubChem (CID 54577000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).