tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

C22H27NO4Si — CID 131734310

IUPACtert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)/C(=C\O)C2Cc3c(C#C[Si](C)(C)C)cccc3C21
InChIInChI=1S/C22H27NO4Si/c1-22(2,3)27-21(26)23-19-15-9-7-8-14(10-11-28(4,5)6)16(15)12-17(19)18(13-24)20(23)25/h7-9,13,17,19,24H,12H2,1-6H3/b18-13-
InChIKeySRDWHIHNGHUZOJ-AQTBWJFISA-N
MW397.55 g/mol
LogP4.35
Rot. Bonds

About tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (PubChem CID 131734310) has the molecular formula C22H27NO4Si and a molecular weight of 397.55 g/mol. Its IUPAC name is tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
PubChem CID131734310
Molecular FormulaC22H27NO4Si
Molecular Weight397.55 g/mol
Exact Mass397.17
IUPAC Nametert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)/C(=C\O)C2Cc3c(C#C[Si](C)(C)C)cccc3C21
InChIInChI=1S/C22H27NO4Si/c1-22(2,3)27-21(26)23-19-15-9-7-8-14(10-11-28(4,5)6)16(15)12-17(19)18(13-24)20(23)25/h7-9,13,17,19,24H,12H2,1-6H3/b18-13-
InChIKeySRDWHIHNGHUZOJ-AQTBWJFISA-N
XLogP4.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate 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 tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (CID 131734310) is tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)/C(=C\O)C2Cc3c(C#C[Si](C)(C)C)cccc3C21.
What is the InChIKey of tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The InChIKey is SRDWHIHNGHUZOJ-AQTBWJFISA-N. The full InChI is InChI=1S/C22H27NO4Si/c1-22(2,3)27-21(26)23-19-15-9-7-8-14(10-11-28(4,5)6)16(15)12-17(19)18(13-24)20(23)25/h7-9,13,17,19,24H,12H2,1-6H3/b18-13-.
What are the key properties of tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate has a molecular weight of 397.55 g/mol, XLogP of 4.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-5-(2-trimethylsilylethynyl)-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 131734310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).