2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone

C20H19BrFNO3 — CID 131964288

IUPAC2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone
SMILESCCOc1cc2[nH]cc(C(=O)C(Br)c3ccc(F)cc3OC)c2cc1C
InChIInChI=1S/C20H19BrFNO3/c1-4-26-17-9-16-14(7-11(17)2)15(10-23-16)20(24)19(21)13-6-5-12(22)8-18(13)25-3/h5-10,19,23H,4H2,1-3H3
InChIKeyQISXICVLXOLQIL-UHFFFAOYSA-N
MW420.28 g/mol
LogP5.34
Rot. Bonds6

About 2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone

2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone (PubChem CID 131964288) has the molecular formula C20H19BrFNO3 and a molecular weight of 420.28 g/mol. Its IUPAC name is 2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone
PubChem CID131964288
Molecular FormulaC20H19BrFNO3
Molecular Weight420.28 g/mol
Exact Mass419.05
IUPAC Name2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone
SMILESCCOc1cc2[nH]cc(C(=O)C(Br)c3ccc(F)cc3OC)c2cc1C
InChIInChI=1S/C20H19BrFNO3/c1-4-26-17-9-16-14(7-11(17)2)15(10-23-16)20(24)19(21)13-6-5-12(22)8-18(13)25-3/h5-10,19,23H,4H2,1-3H3
InChIKeyQISXICVLXOLQIL-UHFFFAOYSA-N
XLogP5.34
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.28
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
CID 121254987
2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate
CID 145054291
2-bromo-2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)ethanone
CID 121265469
2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone
CID 131977555
2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
CID 126706402
2-(3-amino-5-methoxyphenoxy)ethanol;2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone;2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 158327208
1-bromo-1-(4-fluoro-2-methoxyphenyl)propan-2-one
CID 130773650
1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 121254986
2-[3-[[2-(6-fluoro-1H-indol-3-yl)-1-(4-fluoro-2-methoxyphenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethyloxidanium
CID 146953853
1-(5,6-dimethyl-1H-indol-3-yl)-2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]ethanone
CID 161294319
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
CID 44596115

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone (CID 131964288) is 2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone is CCOc1cc2[nH]cc(C(=O)C(Br)c3ccc(F)cc3OC)c2cc1C.
What is the InChIKey of 2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is QISXICVLXOLQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO3/c1-4-26-17-9-16-14(7-11(17)2)15(10-23-16)20(24)19(21)13-6-5-12(22)8-18(13)25-3/h5-10,19,23H,4H2,1-3H3.
What are the key properties of 2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone?
2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone has a molecular weight of 420.28 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 131964288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).