3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide

C23H23N3O — CID 5145646

IUPAC3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide
SMILESCC(C)CCNC(=O)c1c(C#N)ccn1-c1ccccc1-c1ccccc1
InChIInChI=1S/C23H23N3O/c1-17(2)12-14-25-23(27)22-19(16-24)13-15-26(22)21-11-7-6-10-20(21)18-8-4-3-5-9-18/h3-11,13,15,17H,12,14H2,1-2H3,(H,25,27)
InChIKeyRNJLWEATAQGXHB-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.79
Rot. Bonds6

About 3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide

3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide (PubChem CID 5145646) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide
PubChem CID5145646
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide
SMILESCC(C)CCNC(=O)c1c(C#N)ccn1-c1ccccc1-c1ccccc1
InChIInChI=1S/C23H23N3O/c1-17(2)12-14-25-23(27)22-19(16-24)13-15-26(22)21-11-7-6-10-20(21)18-8-4-3-5-9-18/h3-11,13,15,17H,12,14H2,1-2H3,(H,25,27)
InChIKeyRNJLWEATAQGXHB-UHFFFAOYSA-N
XLogP4.79
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-1-(2-phenylphenyl)-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 42748986
1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 5104581
3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 42748453
2-[[3-cyano-1-(2-ethylphenyl)pyrrole-2-carbonyl]amino]ethyl-dimethylazanium
CID 7124123
N-(3-methylbutyl)-3-phenylfuran-2-carboxamide
CID 35072143
3-cyano-1-(2-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)pyrrole-2-carboxamide
CID 3975419
3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 3902580
N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 809837
N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide
CID 809840
3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide
CID 4666115
3-cyano-1-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 24715175
1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 4236090

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide?
The IUPAC name of 3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide (CID 5145646) is 3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide is CC(C)CCNC(=O)c1c(C#N)ccn1-c1ccccc1-c1ccccc1.
What is the InChIKey of 3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide?
The InChIKey is RNJLWEATAQGXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-17(2)12-14-25-23(27)22-19(16-24)13-15-26(22)21-11-7-6-10-20(21)18-8-4-3-5-9-18/h3-11,13,15,17H,12,14H2,1-2H3,(H,25,27).
What are the key properties of 3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide?
3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 5145646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).