ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride

C26H32BrClN2O3S — CID 67241324

IUPACethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CSCCc2ccccc2)n(C2CC2)c2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C26H31BrN2O3S.ClH/c1-4-32-26(31)24-22(16-33-13-12-17-8-6-5-7-9-17)29(18-10-11-18)21-14-20(27)25(30)19(23(21)24)15-28(2)3;/h5-9,14,18,30H,4,10-13,15-16H2,1-3H3;1H
InChIKeyISFNISXTJODMPG-UHFFFAOYSA-N
MW567.98 g/mol
LogP6.58
Rot. Bonds10

About ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride

ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride (PubChem CID 67241324) has the molecular formula C26H32BrClN2O3S and a molecular weight of 567.98 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride
PubChem CID67241324
Molecular FormulaC26H32BrClN2O3S
Molecular Weight567.98 g/mol
Exact Mass566.10
IUPAC Nameethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CSCCc2ccccc2)n(C2CC2)c2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C26H31BrN2O3S.ClH/c1-4-32-26(31)24-22(16-33-13-12-17-8-6-5-7-9-17)29(18-10-11-18)21-14-20(27)25(30)19(23(21)24)15-28(2)3;/h5-9,14,18,30H,4,10-13,15-16H2,1-3H3;1H
InChIKeyISFNISXTJODMPG-UHFFFAOYSA-N
XLogP6.58
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.98
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 59820783
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 59820756
ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
CID 59820757
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 90167685
ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate
CID 66895355
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate
CID 90167518
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 59820705
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate
CID 67243244
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 141464453

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride (CID 67241324) is ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CSCCc2ccccc2)n(C2CC2)c2cc(Br)c(O)c(CN(C)C)c12.Cl.
What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride?
The InChIKey is ISFNISXTJODMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O3S.ClH/c1-4-32-26(31)24-22(16-33-13-12-17-8-6-5-7-9-17)29(18-10-11-18)21-14-20(27)25(30)19(23(21)24)15-28(2)3;/h5-9,14,18,30H,4,10-13,15-16H2,1-3H3;1H.
What are the key properties of ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride?
ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride has a molecular weight of 567.98 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 67241324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).