2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone

C28H24BrNO4 — CID 124818277

IUPAC2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone
SMILESCC(=O)c1c(OCC(=O)c2ccccc2)c(Br)cc2c1c(C(C)=O)c(C)n2-c1ccc(C)cc1
InChIInChI=1S/C28H24BrNO4/c1-16-10-12-21(13-11-16)30-17(2)25(18(3)31)27-23(30)14-22(29)28(26(27)19(4)32)34-15-24(33)20-8-6-5-7-9-20/h5-14H,15H2,1-4H3
InChIKeyXHCXAUGVDPFPSM-UHFFFAOYSA-N
MW518.41 g/mol
LogP6.68
Rot. Bonds7

About 2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone

2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone (PubChem CID 124818277) has the molecular formula C28H24BrNO4 and a molecular weight of 518.41 g/mol. Its IUPAC name is 2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone
PubChem CID124818277
Molecular FormulaC28H24BrNO4
Molecular Weight518.41 g/mol
Exact Mass517.09
IUPAC Name2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone
SMILESCC(=O)c1c(OCC(=O)c2ccccc2)c(Br)cc2c1c(C(C)=O)c(C)n2-c1ccc(C)cc1
InChIInChI=1S/C28H24BrNO4/c1-16-10-12-21(13-11-16)30-17(2)25(18(3)31)27-23(30)14-22(29)28(26(27)19(4)32)34-15-24(33)20-8-6-5-7-9-20/h5-14H,15H2,1-4H3
InChIKeyXHCXAUGVDPFPSM-UHFFFAOYSA-N
XLogP6.68
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-dibromo-4-methylphenoxy)-1-phenylethanone
CID 8914654
2-(2,6-dibromophenoxy)-1-phenylethanone
CID 60593987
2-(2-ethoxy-4-methylphenoxy)-1-phenylethanone
CID 167431129
2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 10432787
1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone
CID 10403677
1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea
CID 10005646
1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione
CID 10600433
2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one
CID 124828074
[3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate
CID 23883919
1-[5-[(5-anilino-1,3,4-oxadiazol-2-yl)methoxy]-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
CID 10026869
2-(4-acetyl-2-methoxyphenoxy)-1-phenylethanone
CID 60627046
2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid
CID 59430729

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone (CID 124818277) is 2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone is CC(=O)c1c(OCC(=O)c2ccccc2)c(Br)cc2c1c(C(C)=O)c(C)n2-c1ccc(C)cc1.
What is the InChIKey of 2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone?
The InChIKey is XHCXAUGVDPFPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrNO4/c1-16-10-12-21(13-11-16)30-17(2)25(18(3)31)27-23(30)14-22(29)28(26(27)19(4)32)34-15-24(33)20-8-6-5-7-9-20/h5-14H,15H2,1-4H3.
What are the key properties of 2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone?
2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone has a molecular weight of 518.41 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 124818277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).