ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

C18H23BrN2O3 — CID 1124516

IUPACethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC2)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C18H23BrN2O3/c1-4-24-18(22)17-12-9-16(23-3)13(19)10-14(12)20(2)15(17)11-21-7-5-6-8-21/h9-10H,4-8,11H2,1-3H3
InChIKeyYXXWJBPMOQLGCR-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.72
Rot. Bonds5

About ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 1124516) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
PubChem CID1124516
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Nameethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC2)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C18H23BrN2O3/c1-4-24-18(22)17-12-9-16(23-3)13(19)10-14(12)20(2)15(17)11-21-7-5-6-8-21/h9-10H,4-8,11H2,1-3H3
InChIKeyYXXWJBPMOQLGCR-UHFFFAOYSA-N
XLogP3.72
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-bromo-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indol-3-yl]-piperidin-1-ylmethanone
CID 5298865
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
ethyl 6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 143754515
ethyl 5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 71694791
ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate
CID 5300753
1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)
CID 175666889
bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
CID 90484687
methyl 6-bromo-2-[(cyclohexylamino)methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride
CID 126478465
ethyl 6-bromo-1-butyl-5-(2-ethoxy-2-oxoethoxy)-2-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 10744641
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
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-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (CID 1124516) is ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CN2CCCC2)n(C)c2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is YXXWJBPMOQLGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-4-24-18(22)17-12-9-16(23-3)13(19)10-14(12)20(2)15(17)11-21-7-5-6-8-21/h9-10H,4-8,11H2,1-3H3.
What are the key properties of ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 395.30 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 1124516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).