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

C22H29N3O3 — CID 168550404

IUPACmethyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate
SMILESCCCCCCCCCOc1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1
InChIInChI=1S/C22H29N3O3/c1-3-4-5-6-7-8-9-14-28-19-12-10-18(11-13-19)25-16-17(15-23)20(24)21(25)22(26)27-2/h10-13,16H,3-9,14,24H2,1-2H3
InChIKeyLOEKAHVMAUNGKL-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.85
Rot. Bonds11

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

methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate (PubChem CID 168550404) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate
PubChem CID168550404
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate
SMILESCCCCCCCCCOc1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1
InChIInChI=1S/C22H29N3O3/c1-3-4-5-6-7-8-9-14-28-19-12-10-18(11-13-19)25-16-17(15-23)20(24)21(25)22(26)27-2/h10-13,16H,3-9,14,24H2,1-2H3
InChIKeyLOEKAHVMAUNGKL-UHFFFAOYSA-N
XLogP4.85
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549638
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548447
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
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-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
methyl 3-amino-4-cyano-1-[4-(2,2-dimethylpropanoylamino)phenyl]pyrrole-2-carboxylate
CID 168549482

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate (CID 168550404) is methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate is CCCCCCCCCOc1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is LOEKAHVMAUNGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-4-5-6-7-8-9-14-28-19-12-10-18(11-13-19)25-16-17(15-23)20(24)21(25)22(26)27-2/h10-13,16H,3-9,14,24H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 4.85, 11 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-nonoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168550404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).