6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane

C23H26ClF2NO3 — CID 156878683

IUPAC6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane
SMILESCC.COCOc1cc(Cl)cc2c1cc(C1CCOCC1)n2-c1ccc(F)c(F)c1
InChIInChI=1S/C21H20ClF2NO3.C2H6/c1-26-12-28-21-9-14(22)8-20-16(21)11-19(13-4-6-27-7-5-13)25(20)15-2-3-17(23)18(24)10-15;1-2/h2-3,8-11,13H,4-7,12H2,1H3;1-2H3
InChIKeyOSPFJGLSBKNDBJ-UHFFFAOYSA-N
MW437.91 g/mol
LogP6.47
Rot. Bonds5

About 6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane

6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane (PubChem CID 156878683) has the molecular formula C23H26ClF2NO3 and a molecular weight of 437.91 g/mol. Its IUPAC name is 6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane.

Molecular Properties

Compound Name6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane
PubChem CID156878683
Molecular FormulaC23H26ClF2NO3
Molecular Weight437.91 g/mol
Exact Mass437.16
IUPAC Name6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane
SMILESCC.COCOc1cc(Cl)cc2c1cc(C1CCOCC1)n2-c1ccc(F)c(F)c1
InChIInChI=1S/C21H20ClF2NO3.C2H6/c1-26-12-28-21-9-14(22)8-20-16(21)11-19(13-4-6-27-7-5-13)25(20)15-2-3-17(23)18(24)10-15;1-2/h2-3,8-11,13H,4-7,12H2,1H3;1-2H3
InChIKeyOSPFJGLSBKNDBJ-UHFFFAOYSA-N
XLogP6.47
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-[(4-Chlorophenyl)methyl]-5-methoxy-1-methyl-3,4-dihydropyrido[3,4-b]indole
CID 162644343
2-(4-(4-chlorobenzyloxy)-1-ethyl-6-fluoro-1H-indol-3-yl)-N,N-dimethylethanamine
CID 50997041
3-[2-[4-(3-Chlorophenyl)piperazin-1-yl]ethyl]-5-fluoro-4-methoxy-1-methylindole
CID 58303851
6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole
CID 135333576
[6-Chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate
CID 140541149
6-chloro-7-fluoro-4-methoxy-2-methyl-1H-indole
CID 141525196
2-[4-[2-(4-chlorophenyl)ethoxy]-5-fluoro-1-methylindol-3-yl]-N-fluoro-N-methylethanamine
CID 144136935
6-Chloro-7-fluoro-1-iodo-4-methoxy-2-methylindole
CID 145311637
2-Chloro-7-fluoro-4-methoxy-1-methylindole
CID 155121997
6-Chloro-7-fluoro-4-methoxy-1,2-dimethylindole
CID 155122003
1-(4-Fluorophenyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156877312
1-(3-Chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole
CID 156877390

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane?
The IUPAC name of 6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane (CID 156878683) is 6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane.
What is the SMILES notation for 6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane?
The canonical SMILES for 6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane is CC.COCOc1cc(Cl)cc2c1cc(C1CCOCC1)n2-c1ccc(F)c(F)c1.
What is the InChIKey of 6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane?
The InChIKey is OSPFJGLSBKNDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2NO3.C2H6/c1-26-12-28-21-9-14(22)8-20-16(21)11-19(13-4-6-27-7-5-13)25(20)15-2-3-17(23)18(24)10-15;1-2/h2-3,8-11,13H,4-7,12H2,1H3;1-2H3.
What are the key properties of 6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane?
6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane has a molecular weight of 437.91 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane is sourced from PubChem (CID 156878683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).