ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate

C27H34BrN3O4 — CID 71627361

IUPACethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate
SMILESCCCOCCN1CCN(Cc2c(C(=O)OCC)c3cc(O)c(Br)cc3n2-c2ccccc2)CC1
InChIInChI=1S/C27H34BrN3O4/c1-3-15-34-16-14-29-10-12-30(13-11-29)19-24-26(27(33)35-4-2)21-17-25(32)22(28)18-23(21)31(24)20-8-6-5-7-9-20/h5-9,17-18,32H,3-4,10-16,19H2,1-2H3
InChIKeyGUTIOLNTFLXCAW-UHFFFAOYSA-N
MW544.49 g/mol
LogP4.82
Rot. Bonds10

About ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate

ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate (PubChem CID 71627361) has the molecular formula C27H34BrN3O4 and a molecular weight of 544.49 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate
PubChem CID71627361
Molecular FormulaC27H34BrN3O4
Molecular Weight544.49 g/mol
Exact Mass543.17
IUPAC Nameethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate
SMILESCCCOCCN1CCN(Cc2c(C(=O)OCC)c3cc(O)c(Br)cc3n2-c2ccccc2)CC1
InChIInChI=1S/C27H34BrN3O4/c1-3-15-34-16-14-29-10-12-30(13-11-29)19-24-26(27(33)35-4-2)21-17-25(32)22(28)18-23(21)31(24)20-8-6-5-7-9-20/h5-9,17-18,32H,3-4,10-16,19H2,1-2H3
InChIKeyGUTIOLNTFLXCAW-UHFFFAOYSA-N
XLogP4.82
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride
CID 90484979
ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate
CID 5300753
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
ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate
CID 5294958
benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
CID 2265304
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 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 1253698
3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid
CID 129316193
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate (CID 71627361) is ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate is CCCOCCN1CCN(Cc2c(C(=O)OCC)c3cc(O)c(Br)cc3n2-c2ccccc2)CC1.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate?
The InChIKey is GUTIOLNTFLXCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN3O4/c1-3-15-34-16-14-29-10-12-30(13-11-29)19-24-26(27(33)35-4-2)21-17-25(32)22(28)18-23(21)31(24)20-8-6-5-7-9-20/h5-9,17-18,32H,3-4,10-16,19H2,1-2H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate?
ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate has a molecular weight of 544.49 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate is sourced from PubChem (CID 71627361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).