6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate

C18H26BrN3O3 — CID 44664462

IUPAC6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate
SMILESCCOC(=O)c1c(CN(C)C)n(C)c2cc(Br)c([O-])c(C[NH+](C)C)c12
InChIInChI=1S/C18H26BrN3O3/c1-7-25-18(24)16-14(10-21(4)5)22(6)13-8-12(19)17(23)11(15(13)16)9-20(2)3/h8,23H,7,9-10H2,1-6H3
InChIKeyNLRPAIRWFGHBQA-UHFFFAOYSA-N
MW412.33 g/mol
LogP0.90
Rot. Bonds6

About 6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate

6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate (PubChem CID 44664462) has the molecular formula C18H26BrN3O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is 6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate.

Molecular Properties

Compound Name6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate
PubChem CID44664462
Molecular FormulaC18H26BrN3O3
Molecular Weight412.33 g/mol
Exact Mass411.12
IUPAC Name6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate
SMILESCCOC(=O)c1c(CN(C)C)n(C)c2cc(Br)c([O-])c(C[NH+](C)C)c12
InChIInChI=1S/C18H26BrN3O3/c1-7-25-18(24)16-14(10-21(4)5)22(6)13-8-12(19)17(23)11(15(13)16)9-20(2)3/h8,23H,7,9-10H2,1-6H3
InChIKeyNLRPAIRWFGHBQA-UHFFFAOYSA-N
XLogP0.90
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate
CID 44664213
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306
ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 50742610
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 162131276
6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride
CID 54690682
ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58327021
(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride
CID 44662074
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate
CID 87321590

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate?
The IUPAC name of 6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate (CID 44664462) is 6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate.
What is the SMILES notation for 6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate?
The canonical SMILES for 6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate is CCOC(=O)c1c(CN(C)C)n(C)c2cc(Br)c([O-])c(C[NH+](C)C)c12.
What is the InChIKey of 6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate?
The InChIKey is NLRPAIRWFGHBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O3/c1-7-25-18(24)16-14(10-21(4)5)22(6)13-8-12(19)17(23)11(15(13)16)9-20(2)3/h8,23H,7,9-10H2,1-6H3.
What are the key properties of 6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate?
6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate has a molecular weight of 412.33 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate is sourced from PubChem (CID 44664462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).