2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one

C23H19BrClN3O4 — CID 124828074

IUPAC2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one
SMILESCC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2cc(Br)c(OCC(=O)N3N=C(C)CC3=O)cc12
InChIInChI=1S/C23H19BrClN3O4/c1-12-8-21(30)28(26-12)22(31)11-32-20-9-17-19(10-18(20)24)27(13(2)23(17)14(3)29)16-6-4-15(25)5-7-16/h4-7,9-10H,8,11H2,1-3H3
InChIKeyAEPAMTWZNASPRO-UHFFFAOYSA-N
MW516.78 g/mol
LogP5.07
Rot. Bonds5

About 2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one

2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 124828074) has the molecular formula C23H19BrClN3O4 and a molecular weight of 516.78 g/mol. Its IUPAC name is 2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one
PubChem CID124828074
Molecular FormulaC23H19BrClN3O4
Molecular Weight516.78 g/mol
Exact Mass515.02
IUPAC Name2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one
SMILESCC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2cc(Br)c(OCC(=O)N3N=C(C)CC3=O)cc12
InChIInChI=1S/C23H19BrClN3O4/c1-12-8-21(30)28(26-12)22(31)11-32-20-9-17-19(10-18(20)24)27(13(2)23(17)14(3)29)16-6-4-15(25)5-7-16/h4-7,9-10H,8,11H2,1-3H3
InChIKeyAEPAMTWZNASPRO-UHFFFAOYSA-N
XLogP5.07
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.78
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-acetyl-1-(4-chlorophenyl)-5-hydroxy-2-methylindol-6-yl]ethanone
CID 14920247
2-[3,4-diacetyl-6-bromo-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-1-phenylethanone
CID 124818277
6-[3-acetyl-5-methoxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-2-amino-4-(4-chlorophenyl)pyridine-3-carbonitrile
CID 10506173
ethyl 6-bromo-1-(4-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10029188
1-[4-(4-chlorophenyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 71739648
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 125113675
1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone
CID 10403677
1-(2-methyl-1-phenyl-5-propoxyindol-3-yl)ethanone
CID 46891660
[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate
CID 711025
1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 69275411

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one (CID 124828074) is 2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one is CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2cc(Br)c(OCC(=O)N3N=C(C)CC3=O)cc12.
What is the InChIKey of 2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is AEPAMTWZNASPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O4/c1-12-8-21(30)28(26-12)22(31)11-32-20-9-17-19(10-18(20)24)27(13(2)23(17)14(3)29)16-6-4-15(25)5-7-16/h4-7,9-10H,8,11H2,1-3H3.
What are the key properties of 2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one?
2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 516.78 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-acetyl-6-bromo-1-(4-chlorophenyl)-2-methylindol-5-yl]oxyacetyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 124828074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).