4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline

C27H26BrN5 — CID 58319597

IUPAC4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline
SMILESCNCc1ccc(-c2[nH]c(-c3c[nH]c4ccc(Br)cc34)nc2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H26BrN5/c1-29-15-17-4-6-18(7-5-17)25-26(19-8-11-21(12-9-19)33(2)3)32-27(31-25)23-16-30-24-13-10-20(28)14-22(23)24/h4-14,16,29-30H,15H2,1-3H3,(H,31,32)
InChIKeyVVANDQSDUQLDHC-UHFFFAOYSA-N
MW500.44 g/mol
LogP6.44
Rot. Bonds6

About 4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline

4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline (PubChem CID 58319597) has the molecular formula C27H26BrN5 and a molecular weight of 500.44 g/mol. Its IUPAC name is 4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline
PubChem CID58319597
Molecular FormulaC27H26BrN5
Molecular Weight500.44 g/mol
Exact Mass499.14
IUPAC Name4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline
SMILESCNCc1ccc(-c2[nH]c(-c3c[nH]c4ccc(Br)cc34)nc2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H26BrN5/c1-29-15-17-4-6-18(7-5-17)25-26(19-8-11-21(12-9-19)33(2)3)32-27(31-25)23-16-30-24-13-10-20(28)14-22(23)24/h4-14,16,29-30H,15H2,1-3H3,(H,31,32)
InChIKeyVVANDQSDUQLDHC-UHFFFAOYSA-N
XLogP6.44
TPSA59.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline (CID 58319597) is 4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline is CNCc1ccc(-c2[nH]c(-c3c[nH]c4ccc(Br)cc34)nc2-c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline?
The InChIKey is VVANDQSDUQLDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5/c1-29-15-17-4-6-18(7-5-17)25-26(19-8-11-21(12-9-19)33(2)3)32-27(31-25)23-16-30-24-13-10-20(28)14-22(23)24/h4-14,16,29-30H,15H2,1-3H3,(H,31,32).
What are the key properties of 4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline?
4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline has a molecular weight of 500.44 g/mol, XLogP of 6.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-1H-indol-3-yl)-5-[4-(methylaminomethyl)phenyl]-1H-imidazol-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 58319597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).