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

C19H17BrFNO3 — CID 121254987

IUPAC2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
SMILESCOc1cc2[nH]cc(C(=O)C(Br)c3ccc(F)cc3OC)c2cc1C
InChIInChI=1S/C19H17BrFNO3/c1-10-6-13-14(9-22-15(13)8-16(10)24-2)19(23)18(20)12-5-4-11(21)7-17(12)25-3/h4-9,18,22H,1-3H3
InChIKeyKDYNHHMALYJBBT-UHFFFAOYSA-N
MW406.25 g/mol
LogP4.95
Rot. Bonds5

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

2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone (PubChem CID 121254987) has the molecular formula C19H17BrFNO3 and a molecular weight of 406.25 g/mol. Its IUPAC name is 2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
PubChem CID121254987
Molecular FormulaC19H17BrFNO3
Molecular Weight406.25 g/mol
Exact Mass405.04
IUPAC Name2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
SMILESCOc1cc2[nH]cc(C(=O)C(Br)c3ccc(F)cc3OC)c2cc1C
InChIInChI=1S/C19H17BrFNO3/c1-10-6-13-14(9-22-15(13)8-16(10)24-2)19(23)18(20)12-5-4-11(21)7-17(12)25-3/h4-9,18,22H,1-3H3
InChIKeyKDYNHHMALYJBBT-UHFFFAOYSA-N
XLogP4.95
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 54.95
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-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 131964288
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
1-bromo-1-(4-fluoro-2-methoxyphenyl)propan-2-one
CID 130773650
2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
CID 126706402
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-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
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
2-(4-chloro-2-methoxyphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone
CID 122689707
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone (CID 121254987) is 2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone is COc1cc2[nH]cc(C(=O)C(Br)c3ccc(F)cc3OC)c2cc1C.
What is the InChIKey of 2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone?
The InChIKey is KDYNHHMALYJBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO3/c1-10-6-13-14(9-22-15(13)8-16(10)24-2)19(23)18(20)12-5-4-11(21)7-17(12)25-3/h4-9,18,22H,1-3H3.
What are the key properties of 2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone?
2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone has a molecular weight of 406.25 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 121254987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).