tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate

C37H54N4O7Si — CID 90048747

IUPACtert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate
SMILESC=C(OC(C)(C)C)N1CCN(Cc2ccc3c(c2)cc(-c2cc(C(=O)OC)cn(COCC[Si](C)(C)C)c2=O)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H54N4O7Si/c1-26(47-36(2,3)4)39-16-14-38(15-17-39)23-27-12-13-31-28(20-27)22-32(41(31)35(44)48-37(5,6)7)30-21-29(34(43)45-8)24-40(33(30)42)25-46-18-19-49(9,10)11/h12-13,20-22,24H,1,14-19,23,25H2,2-11H3
InChIKeyUBDPKDBDYDSMTO-UHFFFAOYSA-N
MW694.95 g/mol
LogP6.76
Rot. Bonds11

About tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate

tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate (PubChem CID 90048747) has the molecular formula C37H54N4O7Si and a molecular weight of 694.95 g/mol. Its IUPAC name is tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate
PubChem CID90048747
Molecular FormulaC37H54N4O7Si
Molecular Weight694.95 g/mol
Exact Mass694.38
IUPAC Nametert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate
SMILESC=C(OC(C)(C)C)N1CCN(Cc2ccc3c(c2)cc(-c2cc(C(=O)OC)cn(COCC[Si](C)(C)C)c2=O)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H54N4O7Si/c1-26(47-36(2,3)4)39-16-14-38(15-17-39)23-27-12-13-31-28(20-27)22-32(41(31)35(44)48-37(5,6)7)30-21-29(34(43)45-8)24-40(33(30)42)25-46-18-19-49(9,10)11/h12-13,20-22,24H,1,14-19,23,25H2,2-11H3
InChIKeyUBDPKDBDYDSMTO-UHFFFAOYSA-N
XLogP6.76
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.95
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate (CID 90048747) is tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate is C=C(OC(C)(C)C)N1CCN(Cc2ccc3c(c2)cc(-c2cc(C(=O)OC)cn(COCC[Si](C)(C)C)c2=O)n3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is UBDPKDBDYDSMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O7Si/c1-26(47-36(2,3)4)39-16-14-38(15-17-39)23-27-12-13-31-28(20-27)22-32(41(31)35(44)48-37(5,6)7)30-21-29(34(43)45-8)24-40(33(30)42)25-46-18-19-49(9,10)11/h12-13,20-22,24H,1,14-19,23,25H2,2-11H3.
What are the key properties of tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 694.95 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 90048747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).