6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid

C23H22BrN3O5S — CID 123259115

IUPAC6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid
SMILESCOc1ccccc1S(=O)Cc1c(C(=O)O)c2c(Cn3ccnc3C)c(O)c(Br)cc2n1C
InChIInChI=1S/C23H22BrN3O5S/c1-13-25-8-9-27(13)11-14-20-16(10-15(24)22(14)28)26(2)17(21(20)23(29)30)12-33(31)19-7-5-4-6-18(19)32-3/h4-10,28H,11-12H2,1-3H3,(H,29,30)
InChIKeyZVOWCLHWAPTTCL-UHFFFAOYSA-N
MW532.42 g/mol
LogP4.21
Rot. Bonds7

About 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid

6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid (PubChem CID 123259115) has the molecular formula C23H22BrN3O5S and a molecular weight of 532.42 g/mol. Its IUPAC name is 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid
PubChem CID123259115
Molecular FormulaC23H22BrN3O5S
Molecular Weight532.42 g/mol
Exact Mass531.05
IUPAC Name6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid
SMILESCOc1ccccc1S(=O)Cc1c(C(=O)O)c2c(Cn3ccnc3C)c(O)c(Br)cc2n1C
InChIInChI=1S/C23H22BrN3O5S/c1-13-25-8-9-27(13)11-14-20-16(10-15(24)22(14)28)26(2)17(21(20)23(29)30)12-33(31)19-7-5-4-6-18(19)32-3/h4-10,28H,11-12H2,1-3H3,(H,29,30)
InChIKeyZVOWCLHWAPTTCL-UHFFFAOYSA-N
XLogP4.21
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
CID 23159631
ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
CID 23159638
6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid
CID 123360954
ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid
CID 172857690
ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate
CID 59820722
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[sulfonyl-[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate
CID 87321941
ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
CID 87872399
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
CID 23159591
ethane;1-[(2-methoxyphenyl)methyl]-2-methylimidazole
CID 144668203
ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride
CID 67243501
ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 59820756
6-[(2-methoxyphenyl)sulfinylmethyl]pyridine-2-carboxylic acid
CID 106905204

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid?
The IUPAC name of 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid (CID 123259115) is 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid?
The canonical SMILES for 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid is COc1ccccc1S(=O)Cc1c(C(=O)O)c2c(Cn3ccnc3C)c(O)c(Br)cc2n1C.
What is the InChIKey of 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid?
The InChIKey is ZVOWCLHWAPTTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O5S/c1-13-25-8-9-27(13)11-14-20-16(10-15(24)22(14)28)26(2)17(21(20)23(29)30)12-33(31)19-7-5-4-6-18(19)32-3/h4-10,28H,11-12H2,1-3H3,(H,29,30).
What are the key properties of 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid?
6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid has a molecular weight of 532.42 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid is sourced from PubChem (CID 123259115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).