methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate

C29H40N2O3Si — CID 66622370

IUPACmethyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN(CCO[Si](C)(C)C(C)(C)C)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H40N2O3Si/c1-29(2,3)35(5,6)34-20-19-31(18-17-25-21-30-27-10-8-7-9-26(25)27)22-24-13-11-23(12-14-24)15-16-28(32)33-4/h7-16,21,30H,17-20,22H2,1-6H3/b16-15+
InChIKeyKGSIGGLFUJYHRA-FOCLMDBBSA-N
MW492.74 g/mol
LogP6.42
Rot. Bonds11

About methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate (PubChem CID 66622370) has the molecular formula C29H40N2O3Si and a molecular weight of 492.74 g/mol. Its IUPAC name is methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
PubChem CID66622370
Molecular FormulaC29H40N2O3Si
Molecular Weight492.74 g/mol
Exact Mass492.28
IUPAC Namemethyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN(CCO[Si](C)(C)C(C)(C)C)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H40N2O3Si/c1-29(2,3)35(5,6)34-20-19-31(18-17-25-21-30-27-10-8-7-9-26(25)27)22-24-13-11-23(12-14-24)15-16-28(32)33-4/h7-16,21,30H,17-20,22H2,1-6H3/b16-15+
InChIKeyKGSIGGLFUJYHRA-FOCLMDBBSA-N
XLogP6.42
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate (CID 66622370) is methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CN(CCO[Si](C)(C)C(C)(C)C)CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate?
The InChIKey is KGSIGGLFUJYHRA-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H40N2O3Si/c1-29(2,3)35(5,6)34-20-19-31(18-17-25-21-30-27-10-8-7-9-26(25)27)22-24-13-11-23(12-14-24)15-16-28(32)33-4/h7-16,21,30H,17-20,22H2,1-6H3/b16-15+.
What are the key properties of methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate has a molecular weight of 492.74 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 66622370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).