(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid

C19H18BrNO6S — CID 87437248

IUPAC(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid
SMILESCCOC(=O)c1c(-c2ccccc2)n(C)c2cc(Br)c(O)c(CS(=O)(=O)O)c12
InChIInChI=1S/C19H18BrNO6S/c1-3-27-19(23)16-15-12(10-28(24,25)26)18(22)13(20)9-14(15)21(2)17(16)11-7-5-4-6-8-11/h4-9,22H,3,10H2,1-2H3,(H,24,25,26)
InChIKeyHTEODNWOLYCNFV-UHFFFAOYSA-N
MW468.33 g/mol
LogP3.88
Rot. Bonds5

About (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid

(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid (PubChem CID 87437248) has the molecular formula C19H18BrNO6S and a molecular weight of 468.33 g/mol. Its IUPAC name is (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid.

Molecular Properties

Compound Name(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid
PubChem CID87437248
Molecular FormulaC19H18BrNO6S
Molecular Weight468.33 g/mol
Exact Mass467.00
IUPAC Name(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid
SMILESCCOC(=O)c1c(-c2ccccc2)n(C)c2cc(Br)c(O)c(CS(=O)(=O)O)c12
InChIInChI=1S/C19H18BrNO6S/c1-3-27-19(23)16-15-12(10-28(24,25)26)18(22)13(20)9-14(15)21(2)17(16)11-7-5-4-6-8-11/h4-9,22H,3,10H2,1-2H3,(H,24,25,26)
InChIKeyHTEODNWOLYCNFV-UHFFFAOYSA-N
XLogP3.88
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583
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
ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid
CID 172857690
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)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368
ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 23159595
ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 1253698
ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
CID 23159617
ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 59820783
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid?
The IUPAC name of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid (CID 87437248) is (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid.
What is the SMILES notation for (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid?
The canonical SMILES for (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid is CCOC(=O)c1c(-c2ccccc2)n(C)c2cc(Br)c(O)c(CS(=O)(=O)O)c12.
What is the InChIKey of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid?
The InChIKey is HTEODNWOLYCNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO6S/c1-3-27-19(23)16-15-12(10-28(24,25)26)18(22)13(20)9-14(15)21(2)17(16)11-7-5-4-6-8-11/h4-9,22H,3,10H2,1-2H3,(H,24,25,26).
What are the key properties of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid?
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid has a molecular weight of 468.33 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid is sourced from PubChem (CID 87437248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).