methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate

C19H27NO4Si — CID 85170546

IUPACmethyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate
SMILESCOC(=O)C1C(=O)N2c3ccccc3CC2C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H27NO4Si/c1-19(2,3)25(5,6)24-16-14-11-12-9-7-8-10-13(12)20(14)17(21)15(16)18(22)23-4/h7-10,14-16H,11H2,1-6H3
InChIKeyKXVNMZWSOCUMJM-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.14
Rot. Bonds3

About methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate

methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate (PubChem CID 85170546) has the molecular formula C19H27NO4Si and a molecular weight of 361.51 g/mol. Its IUPAC name is methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate
PubChem CID85170546
Molecular FormulaC19H27NO4Si
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate
SMILESCOC(=O)C1C(=O)N2c3ccccc3CC2C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H27NO4Si/c1-19(2,3)25(5,6)24-16-14-11-12-9-7-8-10-13(12)20(14)17(21)15(16)18(22)23-4/h7-10,14-16H,11H2,1-6H3
InChIKeyKXVNMZWSOCUMJM-UHFFFAOYSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate?
The IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate (CID 85170546) is methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate.
What is the SMILES notation for methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate?
The canonical SMILES for methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate is COC(=O)C1C(=O)N2c3ccccc3CC2C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate?
The InChIKey is KXVNMZWSOCUMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4Si/c1-19(2,3)25(5,6)24-16-14-11-12-9-7-8-10-13(12)20(14)17(21)15(16)18(22)23-4/h7-10,14-16H,11H2,1-6H3.
What are the key properties of methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate?
methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 85170546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).