methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate

C25H17N3O3 — CID 168546001

IUPACmethyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C25H17N3O3/c1-30-25(29)23-22(27)16(13-26)14-28(23)17-11-9-15(10-12-17)18-6-4-7-20-19-5-2-3-8-21(19)31-24(18)20/h2-12,14H,27H2,1H3
InChIKeyBIHSXJCLUZFDAG-UHFFFAOYSA-N
MW407.43 g/mol
LogP5.28
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate (PubChem CID 168546001) has the molecular formula C25H17N3O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate
PubChem CID168546001
Molecular FormulaC25H17N3O3
Molecular Weight407.43 g/mol
Exact Mass407.13
IUPAC Namemethyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C25H17N3O3/c1-30-25(29)23-22(27)16(13-26)14-28(23)17-11-9-15(10-12-17)18-6-4-7-20-19-5-2-3-8-21(19)31-24(18)20/h2-12,14H,27H2,1H3
InChIKeyBIHSXJCLUZFDAG-UHFFFAOYSA-N
XLogP5.28
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546636
methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate
CID 168547352
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-(3-propan-2-yloxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546834
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108
methyl 3-amino-4-cyano-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549271

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate (CID 168546001) is methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate?
The InChIKey is BIHSXJCLUZFDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3/c1-30-25(29)23-22(27)16(13-26)14-28(23)17-11-9-15(10-12-17)18-6-4-7-20-19-5-2-3-8-21(19)31-24(18)20/h2-12,14H,27H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 5.28, 3 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-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).