ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate

C28H34BrN3O5S — CID 67243500

IUPACethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)n(C)c2cc(Br)c(O)c(CC3(C)N=CC=N3)c12
InChIInChI=1S/C28H34BrN3O5S/c1-4-37-26(34)24-22(15-38(35,36)28-11-16-7-17(12-28)9-18(8-16)13-28)32(3)21-10-20(29)25(33)19(23(21)24)14-27(2)30-5-6-31-27/h5-6,10,16-18,33H,4,7-9,11-15H2,1-3H3
InChIKeyFNUAUCGHIQXCPG-UHFFFAOYSA-N
MW604.57 g/mol
LogP5.12
Rot. Bonds7

About ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate

ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate (PubChem CID 67243500) has the molecular formula C28H34BrN3O5S and a molecular weight of 604.57 g/mol. Its IUPAC name is ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate
PubChem CID67243500
Molecular FormulaC28H34BrN3O5S
Molecular Weight604.57 g/mol
Exact Mass603.14
IUPAC Nameethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)n(C)c2cc(Br)c(O)c(CC3(C)N=CC=N3)c12
InChIInChI=1S/C28H34BrN3O5S/c1-4-37-26(34)24-22(15-38(35,36)28-11-16-7-17(12-28)9-18(8-16)13-28)32(3)21-10-20(29)25(33)19(23(21)24)14-27(2)30-5-6-31-27/h5-6,10,16-18,33H,4,7-9,11-15H2,1-3H3
InChIKeyFNUAUCGHIQXCPG-UHFFFAOYSA-N
XLogP5.12
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 59820760
ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
CID 23159617
ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid
CID 172857690
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid
CID 87437248
ethyl 6-bromo-2-[(4-fluorophenyl)sulfinylmethyl]-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 15956616
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate
CID 44664462
ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate
CID 59820722
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-(2-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 59820783
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
CID 69155888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate?
The IUPAC name of ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate (CID 67243500) is ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate?
The canonical SMILES for ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate is CCOC(=O)c1c(CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)n(C)c2cc(Br)c(O)c(CC3(C)N=CC=N3)c12.
What is the InChIKey of ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate?
The InChIKey is FNUAUCGHIQXCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN3O5S/c1-4-37-26(34)24-22(15-38(35,36)28-11-16-7-17(12-28)9-18(8-16)13-28)32(3)21-10-20(29)25(33)19(23(21)24)14-27(2)30-5-6-31-27/h5-6,10,16-18,33H,4,7-9,11-15H2,1-3H3.
What are the key properties of ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate?
ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate has a molecular weight of 604.57 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-adamantylsulfonylmethyl)-6-bromo-5-hydroxy-1-methyl-4-[(2-methylimidazol-2-yl)methyl]indole-3-carboxylate is sourced from PubChem (CID 67243500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).