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

C20H17N3O4 — CID 168546300

IUPACmethyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(OC)c2)cc1
InChIInChI=1S/C20H17N3O4/c1-25-16-4-3-5-17(10-16)27-15-8-6-14(7-9-15)23-12-13(11-21)18(22)19(23)20(24)26-2/h3-10,12H,22H2,1-2H3
InChIKeyHOMJPEJTJVMEMI-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.52
Rot. Bonds5

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

methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate (PubChem CID 168546300) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
PubChem CID168546300
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(OC)c2)cc1
InChIInChI=1S/C20H17N3O4/c1-25-16-4-3-5-17(10-16)27-15-8-6-14(7-9-15)23-12-13(11-21)18(22)19(23)20(24)26-2/h3-10,12H,22H2,1-2H3
InChIKeyHOMJPEJTJVMEMI-UHFFFAOYSA-N
XLogP3.52
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168550437
methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547504
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate
CID 168549536
methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate
CID 168546386
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-4-cyano-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547688
methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate (CID 168546300) is methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(OC)c2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate?
The InChIKey is HOMJPEJTJVMEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-25-16-4-3-5-17(10-16)27-15-8-6-14(7-9-15)23-12-13(11-21)18(22)19(23)20(24)26-2/h3-10,12H,22H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).