methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate

C18H14BrNO4 — CID 1370349

IUPACmethyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)COc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C18H14BrNO4/c1-23-18(22)15-10-20(16-5-3-2-4-14(15)16)17(21)11-24-13-8-6-12(19)7-9-13/h2-10H,11H2,1H3
InChIKeyQCNOBPUTYOKKFP-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.91
Rot. Bonds4

About methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate

methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate (PubChem CID 1370349) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
PubChem CID1370349
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Namemethyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)COc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C18H14BrNO4/c1-23-18(22)15-10-20(16-5-3-2-4-14(15)16)17(21)11-24-13-8-6-12(19)7-9-13/h2-10H,11H2,1H3
InChIKeyQCNOBPUTYOKKFP-UHFFFAOYSA-N
XLogP3.91
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-phenoxyacetyl)indole-3-carboxylate
CID 4039555
methyl 1-[2-(2-methylphenoxy)acetyl]indole-3-carboxylate
CID 703715
methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075
1-[2-(4-propan-2-ylphenoxy)acetyl]indole-3-carboxylic acid
CID 99965336
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
methyl 1-(4-methoxybenzoyl)indole-3-carboxylate
CID 704184
methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate
CID 102359655
1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide
CID 99971117
1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid
CID 99967709
methyl 1-[(2R)-2-(4-methoxyphenoxy)propanoyl]indole-3-carboxylate
CID 2202954
methyl 1-(3-bromofuran-2-carbonyl)indole-3-carboxylate
CID 43917217
methyl 1-(3,4-dimethoxybenzoyl)indole-3-carboxylate
CID 703705

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate (CID 1370349) is methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate is COC(=O)c1cn(C(=O)COc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate?
The InChIKey is QCNOBPUTYOKKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-23-18(22)15-10-20(16-5-3-2-4-14(15)16)17(21)11-24-13-8-6-12(19)7-9-13/h2-10H,11H2,1H3.
What are the key properties of methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate?
methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate has a molecular weight of 388.22 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate is sourced from PubChem (CID 1370349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).