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

C20H23N3O4 — CID 168549638

IUPACmethyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate
SMILESCCCCCCOC(=O)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1
InChIInChI=1S/C20H23N3O4/c1-3-4-5-6-11-27-19(24)14-7-9-16(10-8-14)23-13-15(12-21)17(22)18(23)20(25)26-2/h7-10,13H,3-6,11,22H2,1-2H3
InChIKeyBAZLUECDTBEKHB-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.45
Rot. Bonds8

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

methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate (PubChem CID 168549638) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate
PubChem CID168549638
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namemethyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate
SMILESCCCCCCOC(=O)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1
InChIInChI=1S/C20H23N3O4/c1-3-4-5-6-11-27-19(24)14-7-9-16(10-8-14)23-13-15(12-21)17(22)18(23)20(25)26-2/h7-10,13H,3-6,11,22H2,1-2H3
InChIKeyBAZLUECDTBEKHB-UHFFFAOYSA-N
XLogP3.45
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate
CID 168550404
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid
CID 168545858
methyl 3-amino-4-cyano-1-[4-(cyclopentylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548649
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-[4-(2,2-dimethylpropanoylamino)phenyl]pyrrole-2-carboxylate
CID 168549482
methyl 3-amino-4-cyano-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549271
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate (CID 168549638) is methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate is CCCCCCOC(=O)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate?
The InChIKey is BAZLUECDTBEKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-4-5-6-11-27-19(24)14-7-9-16(10-8-14)23-13-15(12-21)17(22)18(23)20(25)26-2/h7-10,13H,3-6,11,22H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.45, 8 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-hexoxycarbonylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168549638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).