methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate

C19H25N3O6Si — CID 168549536

IUPACmethyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(OCCC[Si](OC)(OC)OC)c1
InChIInChI=1S/C19H25N3O6Si/c1-24-19(23)18-17(21)14(12-20)13-22(18)15-7-5-8-16(11-15)28-9-6-10-29(25-2,26-3)27-4/h5,7-8,11,13H,6,9-10,21H2,1-4H3
InChIKeyRGKGHMBJCQMSIU-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.36
Rot. Bonds10

About methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate (PubChem CID 168549536) has the molecular formula C19H25N3O6Si and a molecular weight of 419.51 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate
PubChem CID168549536
Molecular FormulaC19H25N3O6Si
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Namemethyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(OCCC[Si](OC)(OC)OC)c1
InChIInChI=1S/C19H25N3O6Si/c1-24-19(23)18-17(21)14(12-20)13-22(18)15-7-5-8-16(11-15)28-9-6-10-29(25-2,26-3)27-4/h5,7-8,11,13H,6,9-10,21H2,1-4H3
InChIKeyRGKGHMBJCQMSIU-UHFFFAOYSA-N
XLogP2.36
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546892
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate
CID 168550404
methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate
CID 168548193
methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-[3-(pentanoylamino)phenyl]pyrrole-2-carboxylate
CID 168548620
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate (CID 168549536) is methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(OCCC[Si](OC)(OC)OC)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate?
The InChIKey is RGKGHMBJCQMSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6Si/c1-24-19(23)18-17(21)14(12-20)13-22(18)15-7-5-8-16(11-15)28-9-6-10-29(25-2,26-3)27-4/h5,7-8,11,13H,6,9-10,21H2,1-4H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).