4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide

C26H37N3O — CID 3864069

IUPAC4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide
SMILESCCCCCCCCCCCn1c(C)c(C(N)=O)c(-c2ccc(C#N)cc2)c1CC
InChIInChI=1S/C26H37N3O/c1-4-6-7-8-9-10-11-12-13-18-29-20(3)24(26(28)30)25(23(29)5-2)22-16-14-21(19-27)15-17-22/h14-17H,4-13,18H2,1-3H3,(H2,28,30)
InChIKeyNCOOZOLAZJKFPC-UHFFFAOYSA-N
MW407.60 g/mol
LogP6.53
Rot. Bonds13

About 4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide

4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide (PubChem CID 3864069) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide
PubChem CID3864069
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide
SMILESCCCCCCCCCCCn1c(C)c(C(N)=O)c(-c2ccc(C#N)cc2)c1CC
InChIInChI=1S/C26H37N3O/c1-4-6-7-8-9-10-11-12-13-18-29-20(3)24(26(28)30)25(23(29)5-2)22-16-14-21(19-27)15-17-22/h14-17H,4-13,18H2,1-3H3,(H2,28,30)
InChIKeyNCOOZOLAZJKFPC-UHFFFAOYSA-N
XLogP6.53
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide (CID 3864069) is 4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide is CCCCCCCCCCCn1c(C)c(C(N)=O)c(-c2ccc(C#N)cc2)c1CC.
What is the InChIKey of 4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide?
The InChIKey is NCOOZOLAZJKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O/c1-4-6-7-8-9-10-11-12-13-18-29-20(3)24(26(28)30)25(23(29)5-2)22-16-14-21(19-27)15-17-22/h14-17H,4-13,18H2,1-3H3,(H2,28,30).
What are the key properties of 4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide?
4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide has a molecular weight of 407.60 g/mol, XLogP of 6.53, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide is sourced from PubChem (CID 3864069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).