5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole

C18H14BrN — CID 164668746

IUPAC5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole
SMILESC#CC(c1ccccc1)c1c(C)[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H14BrN/c1-3-15(13-7-5-4-6-8-13)18-12(2)20-17-10-9-14(19)11-16(17)18/h1,4-11,15,20H,2H3
InChIKeyCOYQUAZZHIFQNQ-UHFFFAOYSA-N
MW324.22 g/mol
LogP5.00
Rot. Bonds2

About 5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole

5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole (PubChem CID 164668746) has the molecular formula C18H14BrN and a molecular weight of 324.22 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole
PubChem CID164668746
Molecular FormulaC18H14BrN
Molecular Weight324.22 g/mol
Exact Mass323.03
IUPAC Name5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole
SMILESC#CC(c1ccccc1)c1c(C)[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H14BrN/c1-3-15(13-7-5-4-6-8-13)18-12(2)20-17-10-9-14(19)11-16(17)18/h1,4-11,15,20H,2H3
InChIKeyCOYQUAZZHIFQNQ-UHFFFAOYSA-N
XLogP5.00
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.22
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-methyl-1H-indol-3-yl)propan-1-amine
CID 82501769
9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130
5-bromo-N,N,2-trimethyl-1H-indole-3-carboxamide
CID 65335394
6-bromo-2-phenyl-9H-carbazole
CID 118493011
5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole
CID 53348478
2-(6-bromo-2-methyl-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073019
2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid
CID 82502343
4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine
CID 82502209
5-bromo-3-[5-(4-bromophenyl)-4-phenyl-1H-imidazol-2-yl]-2-methyl-1H-indole
CID 118602056
3-[[benzyl(methyl)amino]methyl]-6-bromo-2-methyl-1H-quinolin-4-one
CID 1189507
8-bromo-5-phenyl-11H-benzo[a]carbazole
CID 176551555
(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-phenylmethanamine
CID 175080480

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole?
The IUPAC name of 5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole (CID 164668746) is 5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole.
What is the SMILES notation for 5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole?
The canonical SMILES for 5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole is C#CC(c1ccccc1)c1c(C)[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole?
The InChIKey is COYQUAZZHIFQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN/c1-3-15(13-7-5-4-6-8-13)18-12(2)20-17-10-9-14(19)11-16(17)18/h1,4-11,15,20H,2H3.
What are the key properties of 5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole?
5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole has a molecular weight of 324.22 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(1-phenylprop-2-ynyl)-1H-indole is sourced from PubChem (CID 164668746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).