N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide

C21H21BrN2O2 — CID 5071903

IUPACN-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide
SMILESCCc1cccc2c(C=O)cn(CC(=O)Nc3cc(C)c(C)cc3Br)c12
InChIInChI=1S/C21H21BrN2O2/c1-4-15-6-5-7-17-16(12-25)10-24(21(15)17)11-20(26)23-19-9-14(3)13(2)8-18(19)22/h5-10,12H,4,11H2,1-3H3,(H,23,26)
InChIKeyVBVSVQVLCRXTTB-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.03
Rot. Bonds5

About N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide (PubChem CID 5071903) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide
PubChem CID5071903
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC NameN-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide
SMILESCCc1cccc2c(C=O)cn(CC(=O)Nc3cc(C)c(C)cc3Br)c12
InChIInChI=1S/C21H21BrN2O2/c1-4-15-6-5-7-17-16(12-25)10-24(21(15)17)11-20(26)23-19-9-14(3)13(2)8-18(19)22/h5-10,12H,4,11H2,1-3H3,(H,23,26)
InChIKeyVBVSVQVLCRXTTB-UHFFFAOYSA-N
XLogP5.03
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide?
The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide (CID 5071903) is N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide.
What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide?
The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide is CCc1cccc2c(C=O)cn(CC(=O)Nc3cc(C)c(C)cc3Br)c12.
What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide?
The InChIKey is VBVSVQVLCRXTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-4-15-6-5-7-17-16(12-25)10-24(21(15)17)11-20(26)23-19-9-14(3)13(2)8-18(19)22/h5-10,12H,4,11H2,1-3H3,(H,23,26).
What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide?
N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide has a molecular weight of 413.32 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide is sourced from PubChem (CID 5071903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).