ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate

C30H41BrN2O3S — CID 87321559

IUPACethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate
SMILESCCCCCCCCN(C)Cc1c(O)c(Br)cc2c1c(C(=O)OCC)c(C(S)c1cccc(C)c1)n2C
InChIInChI=1S/C30H41BrN2O3S/c1-6-8-9-10-11-12-16-32(4)19-22-25-24(18-23(31)28(22)34)33(5)27(26(25)30(35)36-7-2)29(37)21-15-13-14-20(3)17-21/h13-15,17-18,29,34,37H,6-12,16,19H2,1-5H3
InChIKeyJGPIJMRBUVMDPF-UHFFFAOYSA-N
MW589.64 g/mol
LogP7.94
Rot. Bonds13

About ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate

ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate (PubChem CID 87321559) has the molecular formula C30H41BrN2O3S and a molecular weight of 589.64 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate
PubChem CID87321559
Molecular FormulaC30H41BrN2O3S
Molecular Weight589.64 g/mol
Exact Mass588.20
IUPAC Nameethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate
SMILESCCCCCCCCN(C)Cc1c(O)c(Br)cc2c1c(C(=O)OCC)c(C(S)c1cccc(C)c1)n2C
InChIInChI=1S/C30H41BrN2O3S/c1-6-8-9-10-11-12-16-32(4)19-22-25-24(18-23(31)28(22)34)33(5)27(26(25)30(35)36-7-2)29(37)21-15-13-14-20(3)17-21/h13-15,17-18,29,34,37H,6-12,16,19H2,1-5H3
InChIKeyJGPIJMRBUVMDPF-UHFFFAOYSA-N
XLogP7.94
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 57.94
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate 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-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate
CID 87322103
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate
CID 87321590
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid
CID 87437248
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-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 50742610
ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 23159595
3-[methyl(pentyl)amino]-1-(3-methylphenyl)propan-1-ol
CID 62624007
ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
CID 67242565
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 1405662

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate (CID 87321559) is ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate is CCCCCCCCN(C)Cc1c(O)c(Br)cc2c1c(C(=O)OCC)c(C(S)c1cccc(C)c1)n2C.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate?
The InChIKey is JGPIJMRBUVMDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BrN2O3S/c1-6-8-9-10-11-12-16-32(4)19-22-25-24(18-23(31)28(22)34)33(5)27(26(25)30(35)36-7-2)29(37)21-15-13-14-20(3)17-21/h13-15,17-18,29,34,37H,6-12,16,19H2,1-5H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate?
ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate has a molecular weight of 589.64 g/mol, XLogP of 7.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-1-methyl-4-[[methyl(octyl)amino]methyl]-2-[(3-methylphenyl)-sulfanylmethyl]indole-3-carboxylate is sourced from PubChem (CID 87321559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).