5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole

C24H18BrN — CID 53348478

IUPAC5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole
SMILESCc1ccc(C(C#Cc2ccccc2)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H18BrN/c1-17-7-10-19(11-8-17)21(13-9-18-5-3-2-4-6-18)23-16-26-24-14-12-20(25)15-22(23)24/h2-8,10-12,14-16,21,26H,1H3
InChIKeyQKZNBHQDYFNLFV-UHFFFAOYSA-N
MW400.32 g/mol
LogP6.42
Rot. Bonds2

About 5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole

5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole (PubChem CID 53348478) has the molecular formula C24H18BrN and a molecular weight of 400.32 g/mol. Its IUPAC name is 5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole
PubChem CID53348478
Molecular FormulaC24H18BrN
Molecular Weight400.32 g/mol
Exact Mass399.06
IUPAC Name5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole
SMILESCc1ccc(C(C#Cc2ccccc2)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H18BrN/c1-17-7-10-19(11-8-17)21(13-9-18-5-3-2-4-6-18)23-16-26-24-14-12-20(25)15-22(23)24/h2-8,10-12,14-16,21,26H,1H3
InChIKeyQKZNBHQDYFNLFV-UHFFFAOYSA-N
XLogP6.42
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-(5-bromo-1H-indol-3-yl)-1,2-diphenylethanol
CID 102147782
5-bromo-3-[(5-bromo-1H-indol-3-yl)-(3-methylphenyl)methyl]-1H-indole
CID 46845933
(2R)-2-(5-bromo-1H-indol-3-yl)-2-phenylethanol
CID 10892445
3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole
CID 102234751
9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole
CID 102430010
5-bromo-3-(3-methylbutan-2-yl)-1H-indole
CID 106985167
(1R)-1-(5-bromo-1H-indol-3-yl)ethanamine
CID 79018503
5-bromo-3-(1,3-diphenylpropyl)-1H-indole
CID 102325643
N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide
CID 74386681
(1S)-1-(5-bromo-1H-indol-3-yl)ethanamine;hydrochloride
CID 171225851
5-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]-1H-indole
CID 101435557
N-[1-(5-bromo-1H-indol-3-yl)-3-oxo-1,3-diphenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 134844607

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole?
The IUPAC name of 5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole (CID 53348478) is 5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole is Cc1ccc(C(C#Cc2ccccc2)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of 5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole?
The InChIKey is QKZNBHQDYFNLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN/c1-17-7-10-19(11-8-17)21(13-9-18-5-3-2-4-6-18)23-16-26-24-14-12-20(25)15-22(23)24/h2-8,10-12,14-16,21,26H,1H3.
What are the key properties of 5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole?
5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole has a molecular weight of 400.32 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole is sourced from PubChem (CID 53348478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).