4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate

C39H42BrF6NO5 — CID 163650538

IUPAC4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2cc(OCc3ccc(OC4CCCC4)c(C(F)(F)F)c3)ccc2[nH]1.FC(F)(F)c1cc(CBr)ccc1OC1CCCC1
InChIInChI=1S/C26H28F3NO4.C13H14BrF3O/c1-2-32-25(31)12-8-19-14-18-15-21(9-10-23(18)30-19)33-16-17-7-11-24(22(13-17)26(27,28)29)34-20-5-3-4-6-20;14-8-9-5-6-12(11(7-9)13(15,16)17)18-10-3-1-2-4-10/h7,9-11,13-15,20,30H,2-6,8,12,16H2,1H3;5-7,10H,1-4,8H2
InChIKeyILWQLHRIAHPZQE-UHFFFAOYSA-N
MW798.66 g/mol
LogP11.50
Rot. Bonds12

About 4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate

4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate (PubChem CID 163650538) has the molecular formula C39H42BrF6NO5 and a molecular weight of 798.66 g/mol. Its IUPAC name is 4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate.

Molecular Properties

Compound Name4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
PubChem CID163650538
Molecular FormulaC39H42BrF6NO5
Molecular Weight798.66 g/mol
Exact Mass797.22
IUPAC Name4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2cc(OCc3ccc(OC4CCCC4)c(C(F)(F)F)c3)ccc2[nH]1.FC(F)(F)c1cc(CBr)ccc1OC1CCCC1
InChIInChI=1S/C26H28F3NO4.C13H14BrF3O/c1-2-32-25(31)12-8-19-14-18-15-21(9-10-23(18)30-19)33-16-17-7-11-24(22(13-17)26(27,28)29)34-20-5-3-4-6-20;14-8-9-5-6-12(11(7-9)13(15,16)17)18-10-3-1-2-4-10/h7,9-11,13-15,20,30H,2-6,8,12,16H2,1H3;5-7,10H,1-4,8H2
InChIKeyILWQLHRIAHPZQE-UHFFFAOYSA-N
XLogP11.50
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.66
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate 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

ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146661135
methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146663432
3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
CID 146661528
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 67870554
3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate
CID 163861153
7-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 141379893
methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate
CID 163965102
1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 146669400
ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate
CID 146663939
5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid
CID 169450382
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid
CID 146663402
4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one
CID 170051485

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The IUPAC name of 4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate (CID 163650538) is 4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate.
What is the SMILES notation for 4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The canonical SMILES for 4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate is CCOC(=O)CCc1cc2cc(OCc3ccc(OC4CCCC4)c(C(F)(F)F)c3)ccc2[nH]1.FC(F)(F)c1cc(CBr)ccc1OC1CCCC1.
What is the InChIKey of 4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The InChIKey is ILWQLHRIAHPZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4.C13H14BrF3O/c1-2-32-25(31)12-8-19-14-18-15-21(9-10-23(18)30-19)33-16-17-7-11-24(22(13-17)26(27,28)29)34-20-5-3-4-6-20;14-8-9-5-6-12(11(7-9)13(15,16)17)18-10-3-1-2-4-10/h7,9-11,13-15,20,30H,2-6,8,12,16H2,1H3;5-7,10H,1-4,8H2.
What are the key properties of 4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate has a molecular weight of 798.66 g/mol, XLogP of 11.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate is sourced from PubChem (CID 163650538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).