2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide

C25H24BrN3O — CID 4875256

IUPAC2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccccc2Br)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24BrN3O/c1-29(2)18-13-11-17(12-14-18)21(22-16-27-24-10-6-4-7-19(22)24)15-28-25(30)20-8-3-5-9-23(20)26/h3-14,16,21,27H,15H2,1-2H3,(H,28,30)
InChIKeyMZJWTRYYDITWHA-UHFFFAOYSA-N
MW462.39 g/mol
LogP5.56
Rot. Bonds6

About 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide

2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide (PubChem CID 4875256) has the molecular formula C25H24BrN3O and a molecular weight of 462.39 g/mol. Its IUPAC name is 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide
PubChem CID4875256
Molecular FormulaC25H24BrN3O
Molecular Weight462.39 g/mol
Exact Mass461.11
IUPAC Name2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccccc2Br)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24BrN3O/c1-29(2)18-13-11-17(12-14-18)21(22-16-27-24-10-6-4-7-19(22)24)15-28-25(30)20-8-3-5-9-23(20)26/h3-14,16,21,27H,15H2,1-2H3,(H,28,30)
InChIKeyMZJWTRYYDITWHA-UHFFFAOYSA-N
XLogP5.56
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide (CID 4875256) is 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide is CN(C)c1ccc(C(CNC(=O)c2ccccc2Br)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide?
The InChIKey is MZJWTRYYDITWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O/c1-29(2)18-13-11-17(12-14-18)21(22-16-27-24-10-6-4-7-19(22)24)15-28-25(30)20-8-3-5-9-23(20)26/h3-14,16,21,27H,15H2,1-2H3,(H,28,30).
What are the key properties of 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide?
2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide has a molecular weight of 462.39 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 4875256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).