6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate

C25H30BrN3O3 — CID 44664213

IUPAC6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate
SMILESCCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c([O-])c(C[NH+](C)C)c12
InChIInChI=1S/C25H30BrN3O3/c1-4-32-25(31)23-21(16-28-12-8-9-13-28)29(17-10-6-5-7-11-17)20-14-19(26)24(30)18(22(20)23)15-27(2)3/h5-7,10-11,14,30H,4,8-9,12-13,15-16H2,1-3H3
InChIKeyWHSFMAIPFLJFDR-UHFFFAOYSA-N
MW500.44 g/mol
LogP2.88
Rot. Bonds7

About 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate

6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate (PubChem CID 44664213) has the molecular formula C25H30BrN3O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate.

Molecular Properties

Compound Name6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate
PubChem CID44664213
Molecular FormulaC25H30BrN3O3
Molecular Weight500.44 g/mol
Exact Mass499.15
IUPAC Name6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate
SMILESCCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c([O-])c(C[NH+](C)C)c12
InChIInChI=1S/C25H30BrN3O3/c1-4-32-25(31)23-21(16-28-12-8-9-13-28)29(17-10-6-5-7-11-17)20-14-19(26)24(30)18(22(20)23)15-27(2)3/h5-7,10-11,14,30H,4,8-9,12-13,15-16H2,1-3H3
InChIKeyWHSFMAIPFLJFDR-UHFFFAOYSA-N
XLogP2.88
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 1253698
6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate
CID 44664462
ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate
CID 5300753
ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10481289
ethyl 6-bromo-1-(4-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10029188
ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate
CID 71627361
ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride
CID 90484979
ethyl 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylate
CID 155377349
ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
CID 4916799
ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 4918241
bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
CID 90484687
1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)
CID 175666889

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate?
The IUPAC name of 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate (CID 44664213) is 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate.
What is the SMILES notation for 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate?
The canonical SMILES for 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate is CCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c([O-])c(C[NH+](C)C)c12.
What is the InChIKey of 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate?
The InChIKey is WHSFMAIPFLJFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3/c1-4-32-25(31)23-21(16-28-12-8-9-13-28)29(17-10-6-5-7-11-17)20-14-19(26)24(30)18(22(20)23)15-27(2)3/h5-7,10-11,14,30H,4,8-9,12-13,15-16H2,1-3H3.
What are the key properties of 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate?
6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate has a molecular weight of 500.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate is sourced from PubChem (CID 44664213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).