tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate

C43H58N6O6Si — CID 88983471

IUPACtert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate
SMILESCc1ccc(Cn2cc(C(=O)NC(/C=C/c3cc4cc(OCCN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)=C/N(C=O)COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C43H58N6O6Si/c1-33-11-13-34(14-12-33)28-48-29-36(27-44-48)41(51)45-37(30-47(31-50)32-53-23-24-56(5,6)7)15-16-38-25-35-26-39(54-22-21-46-19-9-8-10-20-46)17-18-40(35)49(38)42(52)55-43(2,3)4/h11-18,25-27,29-31H,8-10,19-24,28,32H2,1-7H3,(H,45,51)/b16-15+,37-30+
InChIKeyAYYOCTKAYPCNKA-VSNLGGHJSA-N
MW783.06 g/mol
LogP7.90
Rot. Bonds17

About tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate

tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate (PubChem CID 88983471) has the molecular formula C43H58N6O6Si and a molecular weight of 783.06 g/mol. Its IUPAC name is tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate
PubChem CID88983471
Molecular FormulaC43H58N6O6Si
Molecular Weight783.06 g/mol
Exact Mass782.42
IUPAC Nametert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate
SMILESCc1ccc(Cn2cc(C(=O)NC(/C=C/c3cc4cc(OCCN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)=C/N(C=O)COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C43H58N6O6Si/c1-33-11-13-34(14-12-33)28-48-29-36(27-44-48)41(51)45-37(30-47(31-50)32-53-23-24-56(5,6)7)15-16-38-25-35-26-39(54-22-21-46-19-9-8-10-20-46)17-18-40(35)49(38)42(52)55-43(2,3)4/h11-18,25-27,29-31H,8-10,19-24,28,32H2,1-7H3,(H,45,51)/b16-15+,37-30+
InChIKeyAYYOCTKAYPCNKA-VSNLGGHJSA-N
XLogP7.90
TPSA120.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.06
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate (CID 88983471) is tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate is Cc1ccc(Cn2cc(C(=O)NC(/C=C/c3cc4cc(OCCN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)=C/N(C=O)COCC[Si](C)(C)C)cn2)cc1.
What is the InChIKey of tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate?
The InChIKey is AYYOCTKAYPCNKA-VSNLGGHJSA-N. The full InChI is InChI=1S/C43H58N6O6Si/c1-33-11-13-34(14-12-33)28-48-29-36(27-44-48)41(51)45-37(30-47(31-50)32-53-23-24-56(5,6)7)15-16-38-25-35-26-39(54-22-21-46-19-9-8-10-20-46)17-18-40(35)49(38)42(52)55-43(2,3)4/h11-18,25-27,29-31H,8-10,19-24,28,32H2,1-7H3,(H,45,51)/b16-15+,37-30+.
What are the key properties of tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate?
tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate has a molecular weight of 783.06 g/mol, XLogP of 7.90, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate is sourced from PubChem (CID 88983471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).