5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide

C22H21N3O3 — CID 3828786

IUPAC5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
SMILESCOc1ccc(Cn2c(-c3cccc(C#N)c3)cc(C(N)=O)c2C)cc1OC
InChIInChI=1S/C22H21N3O3/c1-14-18(22(24)26)11-19(17-6-4-5-15(9-17)12-23)25(14)13-16-7-8-20(27-2)21(10-16)28-3/h4-11H,13H2,1-3H3,(H2,24,26)
InChIKeyTYSBFJGFCGMQII-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.50
Rot. Bonds6

About 5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide

5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide (PubChem CID 3828786) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
PubChem CID3828786
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
SMILESCOc1ccc(Cn2c(-c3cccc(C#N)c3)cc(C(N)=O)c2C)cc1OC
InChIInChI=1S/C22H21N3O3/c1-14-18(22(24)26)11-19(17-6-4-5-15(9-17)12-23)25(14)13-16-7-8-20(27-2)21(10-16)28-3/h4-11H,13H2,1-3H3,(H2,24,26)
InChIKeyTYSBFJGFCGMQII-UHFFFAOYSA-N
XLogP3.50
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrole-3-carboxamide
CID 3852511
2-methyl-5-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
CID 3351332
1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3808840
2-methyl-5-(4-methylphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
CID 3863074
5-(3-cyanophenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
CID 5221186
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3848865
5-(2-methoxyphenyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
CID 3821121
5-(3-cyanophenyl)-2-methyl-1-(4-phenylbutan-2-yl)pyrrole-3-carboxamide
CID 3807484
1-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxamide
CID 3863509
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
5-(3-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3827290
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-5-naphthalen-2-ylpyrrole-3-carboxamide
CID 5168471

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide (CID 3828786) is 5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide is COc1ccc(Cn2c(-c3cccc(C#N)c3)cc(C(N)=O)c2C)cc1OC.
What is the InChIKey of 5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is TYSBFJGFCGMQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-18(22(24)26)11-19(17-6-4-5-15(9-17)12-23)25(14)13-16-7-8-20(27-2)21(10-16)28-3/h4-11H,13H2,1-3H3,(H2,24,26).
What are the key properties of 5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide?
5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3828786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).