ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate

C23H26BrN3O3 — CID 5300753

IUPACethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCNCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIInChI=1S/C23H26BrN3O3/c1-3-30-23(28)22-17-13-21(29-2)18(24)14-19(17)27(16-7-5-4-6-8-16)20(22)15-26-11-9-25-10-12-26/h4-8,13-14,25H,3,9-12,15H2,1-2H3
InChIKeyBXHLAEQCEUMQTL-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.98
Rot. Bonds6

About ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate (PubChem CID 5300753) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate
PubChem CID5300753
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Nameethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCNCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIInChI=1S/C23H26BrN3O3/c1-3-30-23(28)22-17-13-21(29-2)18(24)14-19(17)27(16-7-5-4-6-8-16)20(22)15-26-11-9-25-10-12-26/h4-8,13-14,25H,3,9-12,15H2,1-2H3
InChIKeyBXHLAEQCEUMQTL-UHFFFAOYSA-N
XLogP3.98
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride
CID 90484979
ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate
CID 71627361
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate
CID 44664213
ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
CID 4916799
ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate
CID 171983704
ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate
CID 124799782
ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 1253698
ethyl 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylate
CID 155377349

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate (CID 5300753) is ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CN2CCNCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is BXHLAEQCEUMQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-3-30-23(28)22-17-13-21(29-2)18(24)14-19(17)27(16-7-5-4-6-8-16)20(22)15-26-11-9-25-10-12-26/h4-8,13-14,25H,3,9-12,15H2,1-2H3.
What are the key properties of ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 472.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 5300753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).