2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline

C29H24BrF3N2O — CID 18729555

IUPAC2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline
SMILESCCc1ccc(COCc2cc(-c3cn(C)c4ccc(Br)cc34)nc3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C29H24BrF3N2O/c1-3-18-4-6-19(7-5-18)16-36-17-20-12-27(25-15-35(2)28-11-9-22(30)14-24(25)28)34-26-10-8-21(13-23(20)26)29(31,32)33/h4-15H,3,16-17H2,1-2H3
InChIKeyQTYXHWSXFCJXDH-UHFFFAOYSA-N
MW553.42 g/mol
LogP8.45
Rot. Bonds6

About 2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline

2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline (PubChem CID 18729555) has the molecular formula C29H24BrF3N2O and a molecular weight of 553.42 g/mol. Its IUPAC name is 2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline
PubChem CID18729555
Molecular FormulaC29H24BrF3N2O
Molecular Weight553.42 g/mol
Exact Mass552.10
IUPAC Name2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline
SMILESCCc1ccc(COCc2cc(-c3cn(C)c4ccc(Br)cc34)nc3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C29H24BrF3N2O/c1-3-18-4-6-19(7-5-18)16-36-17-20-12-27(25-15-35(2)28-11-9-22(30)14-24(25)28)34-26-10-8-21(13-23(20)26)29(31,32)33/h4-15H,3,16-17H2,1-2H3
InChIKeyQTYXHWSXFCJXDH-UHFFFAOYSA-N
XLogP8.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.42
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline with MolForge

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

Launch Full Analysis

Related Compounds

(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-(3-piperidin-1-ylpropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 44275452
(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 44275485
6-Bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline
CID 44592247
4-[3-(3-Bromophenyl)hexahydro[1,3]oxazolo[3,4-a]pyridin-1-yl]-2,8-dimethylquinoline
CID 50906906
4-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 484031
[4-[[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]methoxymethyl]phenyl]methanamine
CID 9871988
[2-(5-Bromo-1-methylindol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]methanol
CID 18729557
1-methyl-7-(((1-methyl-4-phenylpiperidin-4-yl)methoxy)methyl)-5-(trifluoromethyl)-1H-indole
CID 25160586
1-Methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole
CID 25160843
7-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-1-methyl-5-(trifluoromethyl)indole
CID 25160844
6-Bromo-3-fluoro-8-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]quinoline
CID 25168393
6-Bromo-8-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]quinoline
CID 25168533

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline?
The IUPAC name of 2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline (CID 18729555) is 2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline?
The canonical SMILES for 2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline is CCc1ccc(COCc2cc(-c3cn(C)c4ccc(Br)cc34)nc3ccc(C(F)(F)F)cc23)cc1.
What is the InChIKey of 2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline?
The InChIKey is QTYXHWSXFCJXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrF3N2O/c1-3-18-4-6-19(7-5-18)16-36-17-20-12-27(25-15-35(2)28-11-9-22(30)14-24(25)28)34-26-10-8-21(13-23(20)26)29(31,32)33/h4-15H,3,16-17H2,1-2H3.
What are the key properties of 2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline?
2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline has a molecular weight of 553.42 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline is sourced from PubChem (CID 18729555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).