ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate

C14H16BrNO3 — CID 748686

IUPACethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C14H16BrNO3/c1-5-19-14(17)13-8(2)16(3)11-7-10(15)12(18-4)6-9(11)13/h6-7H,5H2,1-4H3
InChIKeyWITVCGMVZQKKIW-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.43
Rot. Bonds3

About ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate

ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate (PubChem CID 748686) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
PubChem CID748686
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Nameethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C14H16BrNO3/c1-5-19-14(17)13-8(2)16(3)11-7-10(15)12(18-4)6-9(11)13/h6-7H,5H2,1-4H3
InChIKeyWITVCGMVZQKKIW-UHFFFAOYSA-N
XLogP3.43
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate
CID 23704335
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride
CID 53351000
ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 71033064
ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate chloride
CID 53350812
ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride
CID 2838143
ethyl 6-ethyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indole-3-carboxylate
CID 83984337
ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate
CID 14469048
ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate
CID 5300753
ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate
CID 124799782
ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
CID 141375115

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate (CID 748686) is ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate?
The InChIKey is WITVCGMVZQKKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-5-19-14(17)13-8(2)16(3)11-7-10(15)12(18-4)6-9(11)13/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate?
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 748686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).