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

C22H19N3O4 — CID 168547999

IUPACmethyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc2)cc1
InChIInChI=1S/C22H19N3O4/c1-3-29-21(26)16-6-4-14(5-7-16)15-8-10-18(11-9-15)25-13-17(12-23)19(24)20(25)22(27)28-2/h4-11,13H,3,24H2,1-2H3
InChIKeyKFSXUESHRCHEAE-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.56
Rot. Bonds5

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

methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168547999) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
PubChem CID168547999
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc2)cc1
InChIInChI=1S/C22H19N3O4/c1-3-29-21(26)16-6-4-14(5-7-16)15-8-10-18(11-9-15)25-13-17(12-23)19(24)20(25)22(27)28-2/h4-11,13H,3,24H2,1-2H3
InChIKeyKFSXUESHRCHEAE-UHFFFAOYSA-N
XLogP3.56
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549638
ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate
CID 168546726
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
methyl 3-amino-4-cyano-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547688
methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate
CID 168549615
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate (CID 168547999) is methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate is CCOC(=O)c1ccc(-c2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is KFSXUESHRCHEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-3-29-21(26)16-6-4-14(5-7-16)15-8-10-18(11-9-15)25-13-17(12-23)19(24)20(25)22(27)28-2/h4-11,13H,3,24H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 3.56, 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-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).