methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate

C18H16BrNO3 — CID 153350533

IUPACmethyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(Br)c2cc[nH]c2c1
InChIInChI=1S/C18H16BrNO3/c1-22-18(21)10-13-4-2-3-5-17(13)23-11-12-8-15(19)14-6-7-20-16(14)9-12/h2-9,20H,10-11H2,1H3
InChIKeyXTFOBBQRETVUBO-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.22
Rot. Bonds5

About methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate

methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate (PubChem CID 153350533) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate
PubChem CID153350533
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Namemethyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(Br)c2cc[nH]c2c1
InChIInChI=1S/C18H16BrNO3/c1-22-18(21)10-13-4-2-3-5-17(13)23-11-12-8-15(19)14-6-7-20-16(14)9-12/h2-9,20H,10-11H2,1H3
InChIKeyXTFOBBQRETVUBO-UHFFFAOYSA-N
XLogP4.22
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetate
CID 166942945
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methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate
CID 71187027
methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate
CID 115460643
tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
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methyl 2-(2-octoxyphenyl)acetate
CID 70186261
ethyl 2-[2-[(8-bromoquinolin-6-yl)methoxy]phenyl]acetate
CID 139561384
tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate
CID 121354476
ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561139
methyl 2-[2-[2-(methylamino)ethoxy]phenyl]acetate
CID 117054245
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061
ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate
CID 153350205

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate (CID 153350533) is methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate is COC(=O)Cc1ccccc1OCc1cc(Br)c2cc[nH]c2c1.
What is the InChIKey of methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate?
The InChIKey is XTFOBBQRETVUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-22-18(21)10-13-4-2-3-5-17(13)23-11-12-8-15(19)14-6-7-20-16(14)9-12/h2-9,20H,10-11H2,1H3.
What are the key properties of methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate?
methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate has a molecular weight of 374.23 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 153350533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).