6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate

C36H25BrF8N2O3 — CID 159965960

IUPAC6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2Cc2ccccc2C(F)(F)F)cc1F.Fc1cc2ccn(Cc3ccccc3C(F)(F)F)c2cc1Br.[C-]#[O+]
InChIInChI=1S/C19H15F4NO2.C16H10BrF4N.CO/c1-2-26-18(25)14-10-17-12(9-16(14)20)7-8-24(17)11-13-5-3-4-6-15(13)19(21,22)23;17-13-8-15-10(7-14(13)18)5-6-22(15)9-11-3-1-2-4-12(11)16(19,20)21;1-2/h3-10H,2,11H2,1H3;1-8H,9H2;
InChIKeyODXXBRPQXYXHJM-UHFFFAOYSA-N
MW765.50 g/mol
LogP10.60
Rot. Bonds6

About 6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate

6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate (PubChem CID 159965960) has the molecular formula C36H25BrF8N2O3 and a molecular weight of 765.50 g/mol. Its IUPAC name is 6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate.

Molecular Properties

Compound Name6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
PubChem CID159965960
Molecular FormulaC36H25BrF8N2O3
Molecular Weight765.50 g/mol
Exact Mass764.09
IUPAC Name6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2Cc2ccccc2C(F)(F)F)cc1F.Fc1cc2ccn(Cc3ccccc3C(F)(F)F)c2cc1Br.[C-]#[O+]
InChIInChI=1S/C19H15F4NO2.C16H10BrF4N.CO/c1-2-26-18(25)14-10-17-12(9-16(14)20)7-8-24(17)11-13-5-3-4-6-15(13)19(21,22)23;17-13-8-15-10(7-14(13)18)5-6-22(15)9-11-3-1-2-4-12(11)16(19,20)21;1-2/h3-10H,2,11H2,1H3;1-8H,9H2;
InChIKeyODXXBRPQXYXHJM-UHFFFAOYSA-N
XLogP10.60
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.50
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate 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

Methyl 3-bromo-1-methylindole-6-carboxylate
CID 53429640
CID 146000747
CID 146000747
Methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate
CID 22627223
Methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
CID 22663407
Methyl 1-[(4-fluorophenyl)methyl]-3-methylindole-6-carboxylate
CID 53632065
methyl 4-[[4-[1-(4-fluorophenyl)indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
CID 57555531
6-bromo-1-(4-fluorophenyl)-1H-indole-4-carboxylic acid methyl ester
CID 67200683
Methyl 3-(4-fluorobenzyl)-1-methyl-1H-indole-6-carboxylate
CID 67289171
methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate
CID 67310961
methyl 4-((4-(3-benzyl-8-(trifluoromethyl) quinolin-4-yl)-1H-indol-1-yl)methyl)benzoate
CID 68979250
Methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate
CID 77264583
(2,2,2-Trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
CID 87835172

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate?
The IUPAC name of 6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate (CID 159965960) is 6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate.
What is the SMILES notation for 6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate?
The canonical SMILES for 6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate is CCOC(=O)c1cc2c(ccn2Cc2ccccc2C(F)(F)F)cc1F.Fc1cc2ccn(Cc3ccccc3C(F)(F)F)c2cc1Br.[C-]#[O+].
What is the InChIKey of 6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate?
The InChIKey is ODXXBRPQXYXHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO2.C16H10BrF4N.CO/c1-2-26-18(25)14-10-17-12(9-16(14)20)7-8-24(17)11-13-5-3-4-6-15(13)19(21,22)23;17-13-8-15-10(7-14(13)18)5-6-22(15)9-11-3-1-2-4-12(11)16(19,20)21;1-2/h3-10H,2,11H2,1H3;1-8H,9H2;.
What are the key properties of 6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate?
6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate has a molecular weight of 765.50 g/mol, XLogP of 10.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate is sourced from PubChem (CID 159965960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).