2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone

C24H28FNO4 — CID 126706402

IUPAC2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
SMILESCCCCOCCOc1cc(F)ccc1CC(=O)c1c[nH]c2cc(OC)c(C)cc12
InChIInChI=1S/C24H28FNO4/c1-4-5-8-29-9-10-30-24-13-18(25)7-6-17(24)12-22(27)20-15-26-21-14-23(28-3)16(2)11-19(20)21/h6-7,11,13-15,26H,4-5,8-10,12H2,1-3H3
InChIKeyRTNGJWWRBFQENK-UHFFFAOYSA-N
MW413.49 g/mol
LogP5.24
Rot. Bonds11

About 2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone

2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone (PubChem CID 126706402) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
PubChem CID126706402
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
SMILESCCCCOCCOc1cc(F)ccc1CC(=O)c1c[nH]c2cc(OC)c(C)cc12
InChIInChI=1S/C24H28FNO4/c1-4-5-8-29-9-10-30-24-13-18(25)7-6-17(24)12-22(27)20-15-26-21-14-23(28-3)16(2)11-19(20)21/h6-7,11,13-15,26H,4-5,8-10,12H2,1-3H3
InChIKeyRTNGJWWRBFQENK-UHFFFAOYSA-N
XLogP5.24
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 131964288
2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
CID 121254987
2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-7-methyl-1H-indol-3-yl)ethanone
CID 121255014
1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-[4-fluoro-2-(2-phenylmethoxyethoxy)phenyl]ethanone
CID 126706430
1-(6,7-difluoro-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 121255006
1-[2-(2-butoxyethoxy)-5-fluorophenyl]ethanone
CID 29003149
2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone
CID 126697668
2-(2-methoxyphenyl)-1-(6-methyl-1H-indol-3-yl)ethanone
CID 43163430
3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one
CID 115002060
2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate
CID 145054291

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone (CID 126706402) is 2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone is CCCCOCCOc1cc(F)ccc1CC(=O)c1c[nH]c2cc(OC)c(C)cc12.
What is the InChIKey of 2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone?
The InChIKey is RTNGJWWRBFQENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-4-5-8-29-9-10-30-24-13-18(25)7-6-17(24)12-22(27)20-15-26-21-14-23(28-3)16(2)11-19(20)21/h6-7,11,13-15,26H,4-5,8-10,12H2,1-3H3.
What are the key properties of 2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone?
2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone has a molecular weight of 413.49 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyethoxy)-4-fluorophenyl]-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 126706402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).