1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide

C22H20BrN3O3 — CID 3532306

IUPAC1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(C#N)ccn2-c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C22H20BrN3O3/c1-28-19-8-3-15(13-20(19)29-2)9-11-25-22(27)21-16(14-24)10-12-26(21)18-6-4-17(23)5-7-18/h3-8,10,12-13H,9,11H2,1-2H3,(H,25,27)
InChIKeyOHVBIGKAZRDPQL-UHFFFAOYSA-N
MW454.32 g/mol
LogP4.10
Rot. Bonds7

About 1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide

1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide (PubChem CID 3532306) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide
PubChem CID3532306
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC Name1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(C#N)ccn2-c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C22H20BrN3O3/c1-28-19-8-3-15(13-20(19)29-2)9-11-25-22(27)21-16(14-24)10-12-26(21)18-6-4-17(23)5-7-18/h3-8,10,12-13H,9,11H2,1-2H3,(H,25,27)
InChIKeyOHVBIGKAZRDPQL-UHFFFAOYSA-N
XLogP4.10
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide with MolForge

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Related Compounds

3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
CID 42749055
1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 4236090
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 42748879
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide
CID 46435379
1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 4283336
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 86911932
1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 75510481
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 5104581
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 18578877

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide (CID 3532306) is 1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide is COc1ccc(CCNC(=O)c2c(C#N)ccn2-c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide?
The InChIKey is OHVBIGKAZRDPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-28-19-8-3-15(13-20(19)29-2)9-11-25-22(27)21-16(14-24)10-12-26(21)18-6-4-17(23)5-7-18/h3-8,10,12-13H,9,11H2,1-2H3,(H,25,27).
What are the key properties of 1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide?
1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide has a molecular weight of 454.32 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 3532306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).