[3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate

C30H22BrNO4 — CID 23883919

IUPAC[3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate
SMILESCc1c(C(=O)c2ccccc2)c2cc(OC(=O)COc3ccccc3)ccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C30H22BrNO4/c1-20-29(30(34)21-8-4-2-5-9-21)26-18-25(36-28(33)19-35-24-10-6-3-7-11-24)16-17-27(26)32(20)23-14-12-22(31)13-15-23/h2-18H,19H2,1H3
InChIKeyIEFZFWSNIAHKCJ-UHFFFAOYSA-N
MW540.41 g/mol
LogP6.92
Rot. Bonds7

About [3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate

[3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate (PubChem CID 23883919) has the molecular formula C30H22BrNO4 and a molecular weight of 540.41 g/mol. Its IUPAC name is [3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate
PubChem CID23883919
Molecular FormulaC30H22BrNO4
Molecular Weight540.41 g/mol
Exact Mass539.07
IUPAC Name[3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate
SMILESCc1c(C(=O)c2ccccc2)c2cc(OC(=O)COc3ccccc3)ccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C30H22BrNO4/c1-20-29(30(34)21-8-4-2-5-9-21)26-18-25(36-28(33)19-35-24-10-6-3-7-11-24)16-17-27(26)32(20)23-14-12-22(31)13-15-23/h2-18H,19H2,1H3
InChIKeyIEFZFWSNIAHKCJ-UHFFFAOYSA-N
XLogP6.92
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681
ethyl 5-(2-ethoxy-2-oxoethoxy)-1-(4-ethoxyphenyl)-2-methylindole-3-carboxylate
CID 1038232
[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate
CID 3773744
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854730
1-(2-methyl-1-phenyl-5-propan-2-yloxyindol-3-yl)ethanone
CID 46891659
[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate
CID 711025
(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate
CID 5119048
naphthalen-2-yl 2-(4-benzoylphenoxy)acetate
CID 7926828
1-(2-methyl-1-phenyl-5-propoxyindol-3-yl)ethanone
CID 46891660
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939

Frequently Asked Questions

What is the IUPAC name of [3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate?
The IUPAC name of [3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate (CID 23883919) is [3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate.
What is the SMILES notation for [3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate?
The canonical SMILES for [3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate is Cc1c(C(=O)c2ccccc2)c2cc(OC(=O)COc3ccccc3)ccc2n1-c1ccc(Br)cc1.
What is the InChIKey of [3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate?
The InChIKey is IEFZFWSNIAHKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrNO4/c1-20-29(30(34)21-8-4-2-5-9-21)26-18-25(36-28(33)19-35-24-10-6-3-7-11-24)16-17-27(26)32(20)23-14-12-22(31)13-15-23/h2-18H,19H2,1H3.
What are the key properties of [3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate?
[3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate has a molecular weight of 540.41 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate is sourced from PubChem (CID 23883919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).