4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

C29H30BrN3O2 — CID 142461493

IUPAC4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCOCc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1ccc(C(=O)NCCN(C)C)cc1
InChIInChI=1S/C29H30BrN3O2/c1-32(2)19-18-31-29(34)23-10-8-21(9-11-23)27-16-17-28(22-12-14-25(30)15-13-22)33(27)26-7-5-4-6-24(26)20-35-3/h4-17H,18-20H2,1-3H3,(H,31,34)
InChIKeyIQQWFYSGFVTXNM-UHFFFAOYSA-N
MW532.48 g/mol
LogP6.01
Rot. Bonds9

About 4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 142461493) has the molecular formula C29H30BrN3O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID142461493
Molecular FormulaC29H30BrN3O2
Molecular Weight532.48 g/mol
Exact Mass531.15
IUPAC Name4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCOCc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1ccc(C(=O)NCCN(C)C)cc1
InChIInChI=1S/C29H30BrN3O2/c1-32(2)19-18-31-29(34)23-10-8-21(9-11-23)27-16-17-28(22-12-14-25(30)15-13-22)33(27)26-7-5-4-6-24(26)20-35-3/h4-17H,18-20H2,1-3H3,(H,31,34)
InChIKeyIQQWFYSGFVTXNM-UHFFFAOYSA-N
XLogP6.01
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461445
4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 142461464
4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461463
4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461496
1-N-[2-(dimethylamino)ethyl]-4-N-[(2-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109045710
N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide
CID 154613327
4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide
CID 54791375
N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide
CID 156711065
N-[1-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-(dimethylamino)propyl]benzamide
CID 164757446
4-N-(2,6-diethylphenyl)-1-N-[2-(dimethylamino)ethyl]benzene-1,4-dicarboxamide
CID 109045787
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 59632859
4-bromo-N-[2-[2-methoxyethyl(methylsulfonyl)amino]ethyl]benzamide
CID 113065961

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 142461493) is 4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is COCc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1ccc(C(=O)NCCN(C)C)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is IQQWFYSGFVTXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O2/c1-32(2)19-18-31-29(34)23-10-8-21(9-11-23)27-16-17-28(22-12-14-25(30)15-13-22)33(27)26-7-5-4-6-24(26)20-35-3/h4-17H,18-20H2,1-3H3,(H,31,34).
What are the key properties of 4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 532.48 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 142461493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).