ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid

C23H24BrN3O8S2 — CID 172857690

IUPACethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid
SMILESCCOC(=O)c1c(CS(=O)c2ccccc2)n(C)c2cc(Br)c(O)c(Cn3ccnc3)c12.O=S(=O)(O)O
InChIInChI=1S/C23H22BrN3O4S.H2O4S/c1-3-31-23(29)21-19(13-32(30)15-7-5-4-6-8-15)26(2)18-11-17(24)22(28)16(20(18)21)12-27-10-9-25-14-27;1-5(2,3)4/h4-11,14,28H,3,12-13H2,1-2H3;(H2,1,2,3,4)
InChIKeyYXYSRRKRJKQPLO-UHFFFAOYSA-N
MW614.50 g/mol
LogP3.72
Rot. Bonds7

About ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid

ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid (PubChem CID 172857690) has the molecular formula C23H24BrN3O8S2 and a molecular weight of 614.50 g/mol. Its IUPAC name is ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid.

Molecular Properties

Compound Nameethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid
PubChem CID172857690
Molecular FormulaC23H24BrN3O8S2
Molecular Weight614.50 g/mol
Exact Mass613.02
IUPAC Nameethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid
SMILESCCOC(=O)c1c(CS(=O)c2ccccc2)n(C)c2cc(Br)c(O)c(Cn3ccnc3)c12.O=S(=O)(O)O
InChIInChI=1S/C23H22BrN3O4S.H2O4S/c1-3-31-23(29)21-19(13-32(30)15-7-5-4-6-8-15)26(2)18-11-17(24)22(28)16(20(18)21)12-27-10-9-25-14-27;1-5(2,3)4/h4-11,14,28H,3,12-13H2,1-2H3;(H2,1,2,3,4)
InChIKeyYXYSRRKRJKQPLO-UHFFFAOYSA-N
XLogP3.72
TPSA160.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.50
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid?
The IUPAC name of ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid (CID 172857690) is ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid.
What is the SMILES notation for ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid?
The canonical SMILES for ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid is CCOC(=O)c1c(CS(=O)c2ccccc2)n(C)c2cc(Br)c(O)c(Cn3ccnc3)c12.O=S(=O)(O)O.
What is the InChIKey of ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid?
The InChIKey is YXYSRRKRJKQPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S.H2O4S/c1-3-31-23(29)21-19(13-32(30)15-7-5-4-6-8-15)26(2)18-11-17(24)22(28)16(20(18)21)12-27-10-9-25-14-27;1-5(2,3)4/h4-11,14,28H,3,12-13H2,1-2H3;(H2,1,2,3,4).
What are the key properties of ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid?
ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid has a molecular weight of 614.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid is sourced from PubChem (CID 172857690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).