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

C30H33BrN4O — CID 142461445

IUPAC4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2CN(C)C)cc1
InChIInChI=1S/C30H33BrN4O/c1-33(2)20-19-32-30(36)24-11-9-22(10-12-24)28-17-18-29(23-13-15-26(31)16-14-23)35(28)27-8-6-5-7-25(27)21-34(3)4/h5-18H,19-21H2,1-4H3,(H,32,36)
InChIKeyORQADHFIGFFSFI-UHFFFAOYSA-N
MW545.53 g/mol
LogP5.93
Rot. Bonds9

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

4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 142461445) has the molecular formula C30H33BrN4O and a molecular weight of 545.53 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID142461445
Molecular FormulaC30H33BrN4O
Molecular Weight545.53 g/mol
Exact Mass544.18
IUPAC Name4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2CN(C)C)cc1
InChIInChI=1S/C30H33BrN4O/c1-33(2)20-19-32-30(36)24-11-9-22(10-12-24)28-17-18-29(23-13-15-26(31)16-14-23)35(28)27-8-6-5-7-25(27)21-34(3)4/h5-18H,19-21H2,1-4H3,(H,32,36)
InChIKeyORQADHFIGFFSFI-UHFFFAOYSA-N
XLogP5.93
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 142461445) is 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2CN(C)C)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is ORQADHFIGFFSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O/c1-33(2)20-19-32-30(36)24-11-9-22(10-12-24)28-17-18-29(23-13-15-26(31)16-14-23)35(28)27-8-6-5-7-25(27)21-34(3)4/h5-18H,19-21H2,1-4H3,(H,32,36).
What are the key properties of 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 545.53 g/mol, XLogP of 5.93, 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-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 142461445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).