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

C20H17N3O3 — CID 168545889

IUPACmethyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C20H17N3O3/c1-13-3-7-16(8-4-13)26-17-9-5-15(6-10-17)23-12-14(11-21)18(22)19(23)20(24)25-2/h3-10,12H,22H2,1-2H3
InChIKeyVGXTWHVXADVEOO-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.82
Rot. Bonds4

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

methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate (PubChem CID 168545889) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
PubChem CID168545889
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C20H17N3O3/c1-13-3-7-16(8-4-13)26-17-9-5-15(6-10-17)23-12-14(11-21)18(22)19(23)20(24)25-2/h3-10,12H,22H2,1-2H3
InChIKeyVGXTWHVXADVEOO-UHFFFAOYSA-N
XLogP3.82
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate
CID 168550404
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-(2,2-dimethylpropanoylamino)phenyl]pyrrole-2-carboxylate
CID 168549482
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359
4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid
CID 168545858
methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate
CID 168548971

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate (CID 168545889) is methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate?
The InChIKey is VGXTWHVXADVEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-13-3-7-16(8-4-13)26-17-9-5-15(6-10-17)23-12-14(11-21)18(22)19(23)20(24)25-2/h3-10,12H,22H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168545889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).