methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate

C18H16BrNO3 — CID 155933402

IUPACmethyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(c1ccc(OC)cc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H16BrNO3/c1-22-13-6-3-11(4-7-13)17(18(21)23-2)15-10-20-16-8-5-12(19)9-14(15)16/h3-10,17,20H,1-2H3
InChIKeyWMNDFGBCTQLCQG-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.24
Rot. Bonds4

About methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate

methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate (PubChem CID 155933402) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate
PubChem CID155933402
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Namemethyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(c1ccc(OC)cc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H16BrNO3/c1-22-13-6-3-11(4-7-13)17(18(21)23-2)15-10-20-16-8-5-12(19)9-14(15)16/h3-10,17,20H,1-2H3
InChIKeyWMNDFGBCTQLCQG-UHFFFAOYSA-N
XLogP4.24
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methoxyindoleacetic acid
CID 18986
1-(4-Bromobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 10810285
5-Benzyloxyindole-3-acetic acid
CID 96340
Methyl alpha-(aminomethyl)-5-methoxy-1H-indole-3-acetate
CID 71987
5-MeO-NBpBrT
CID 5124753
N-[(4-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 2450324
Indorenate Hydrochloride
CID 71986
5-(4-Aminobutoxy)-14-bromo-8,18-diazatetracyclo[9.7.0.0;{2,7}.0;{12,17}]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one hydrochloride
CID 6538760
N'-[(E)-(5-bromo-1H-indol-3-yl)methylidene]-4-propoxybenzohydrazide
CID 135419820
3-(5-Bromo-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2,5-dione
CID 46231221
3-(1H-indol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2525309
3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2529144

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate (CID 155933402) is methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate is COC(=O)C(c1ccc(OC)cc1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate?
The InChIKey is WMNDFGBCTQLCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-22-13-6-3-11(4-7-13)17(18(21)23-2)15-10-20-16-8-5-12(19)9-14(15)16/h3-10,17,20H,1-2H3.
What are the key properties of methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate?
methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate has a molecular weight of 374.23 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 155933402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).