tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate

C24H37N3O3Si — CID 131748095

IUPACtert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate
SMILESCn1cc(-c2ccc3c(c2CO[Si](C)(C)C(C)(C)C)CCN3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C24H37N3O3Si/c1-23(2,3)30-22(28)27-13-12-19-20(16-29-31(8,9)24(4,5)6)18(10-11-21(19)27)17-14-25-26(7)15-17/h10-11,14-15H,12-13,16H2,1-9H3
InChIKeyWMSPHNLMEXFUEH-UHFFFAOYSA-N
MW443.66 g/mol
LogP5.91
Rot. Bonds4

About tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate

tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate (PubChem CID 131748095) has the molecular formula C24H37N3O3Si and a molecular weight of 443.66 g/mol. Its IUPAC name is tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate
PubChem CID131748095
Molecular FormulaC24H37N3O3Si
Molecular Weight443.66 g/mol
Exact Mass443.26
IUPAC Nametert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate
SMILESCn1cc(-c2ccc3c(c2CO[Si](C)(C)C(C)(C)C)CCN3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C24H37N3O3Si/c1-23(2,3)30-22(28)27-13-12-19-20(16-29-31(8,9)24(4,5)6)18(10-11-21(19)27)17-14-25-26(7)15-17/h10-11,14-15H,12-13,16H2,1-9H3
InChIKeyWMSPHNLMEXFUEH-UHFFFAOYSA-N
XLogP5.91
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate (CID 131748095) is tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate is Cn1cc(-c2ccc3c(c2CO[Si](C)(C)C(C)(C)C)CCN3C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is WMSPHNLMEXFUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3Si/c1-23(2,3)30-22(28)27-13-12-19-20(16-29-31(8,9)24(4,5)6)18(10-11-21(19)27)17-14-25-26(7)15-17/h10-11,14-15H,12-13,16H2,1-9H3.
What are the key properties of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 443.66 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 131748095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).