methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate

C17H22BrN2O4+ — CID 7302045

IUPACmethyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C[NH+]2CCOCC2)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C17H21BrN2O4/c1-19-13-9-12(18)15(22-2)8-11(13)16(17(21)23-3)14(19)10-20-4-6-24-7-5-20/h8-9H,4-7,10H2,1-3H3/p+1
InChIKeyIDSXHFOQKGQVNU-UHFFFAOYSA-O
MW398.28 g/mol
LogP1.15
Rot. Bonds4

About methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate

methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate (PubChem CID 7302045) has the molecular formula C17H22BrN2O4+ and a molecular weight of 398.28 g/mol. Its IUPAC name is methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate
PubChem CID7302045
Molecular FormulaC17H22BrN2O4+
Molecular Weight398.28 g/mol
Exact Mass397.08
IUPAC Namemethyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C[NH+]2CCOCC2)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C17H21BrN2O4/c1-19-13-9-12(18)15(22-2)8-11(13)16(17(21)23-3)14(19)10-20-4-6-24-7-5-20/h8-9H,4-7,10H2,1-3H3/p+1
InChIKeyIDSXHFOQKGQVNU-UHFFFAOYSA-O
XLogP1.15
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate with MolForge

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Related Compounds

methyl 6-bromo-2-[(cyclohexylamino)methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride
CID 126478465
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
[6-bromo-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indol-3-yl]-piperidin-1-ylmethanone
CID 5298865
6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid
CID 23875211
methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate
CID 6956750
2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 142765715
methyl 5-(morpholin-4-ium-4-ylmethyl)furan-2-carboxylate
CID 5077998
methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate
CID 58771143
dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate
CID 2393624
ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride
CID 2838143
ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate chloride
CID 53350812

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate?
The IUPAC name of methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate (CID 7302045) is methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate?
The canonical SMILES for methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate is COC(=O)c1c(C[NH+]2CCOCC2)n(C)c2cc(Br)c(OC)cc12.
What is the InChIKey of methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate?
The InChIKey is IDSXHFOQKGQVNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21BrN2O4/c1-19-13-9-12(18)15(22-2)8-11(13)16(17(21)23-3)14(19)10-20-4-6-24-7-5-20/h8-9H,4-7,10H2,1-3H3/p+1.
What are the key properties of methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate?
methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate has a molecular weight of 398.28 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 7302045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).