tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate

C24H33N3O5Si — CID 88983522

IUPACtert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)N=O)cc2ccccc21
InChIInChI=1S/C24H33N3O5Si/c1-24(2,3)32-23(29)27-21(15-19-9-7-8-10-22(19)27)12-11-20(25-30)16-26(17-28)18-31-13-14-33(4,5)6/h7-12,15-17H,13-14,18H2,1-6H3/b12-11+,20-16+
InChIKeyKSJLFKJQTHYSEP-PBBJMKGWSA-N
MW471.63 g/mol
LogP5.82
Rot. Bonds10

About tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate

tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate (PubChem CID 88983522) has the molecular formula C24H33N3O5Si and a molecular weight of 471.63 g/mol. Its IUPAC name is tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate
PubChem CID88983522
Molecular FormulaC24H33N3O5Si
Molecular Weight471.63 g/mol
Exact Mass471.22
IUPAC Nametert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)N=O)cc2ccccc21
InChIInChI=1S/C24H33N3O5Si/c1-24(2,3)32-23(29)27-21(15-19-9-7-8-10-22(19)27)12-11-20(25-30)16-26(17-28)18-31-13-14-33(4,5)6/h7-12,15-17H,13-14,18H2,1-6H3/b12-11+,20-16+
InChIKeyKSJLFKJQTHYSEP-PBBJMKGWSA-N
XLogP5.82
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate (CID 88983522) is tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)N=O)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate?
The InChIKey is KSJLFKJQTHYSEP-PBBJMKGWSA-N. The full InChI is InChI=1S/C24H33N3O5Si/c1-24(2,3)32-23(29)27-21(15-19-9-7-8-10-22(19)27)12-11-20(25-30)16-26(17-28)18-31-13-14-33(4,5)6/h7-12,15-17H,13-14,18H2,1-6H3/b12-11+,20-16+.
What are the key properties of tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate?
tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate has a molecular weight of 471.63 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate is sourced from PubChem (CID 88983522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).