3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid

C20H18BrNO5S — CID 129316193

IUPAC3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid
SMILESCCOC(=O)c1c(CSc2cccc(C(=O)O)c2)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C20H18BrNO5S/c1-3-27-20(26)18-13-8-17(23)14(21)9-15(13)22(2)16(18)10-28-12-6-4-5-11(7-12)19(24)25/h4-9,23H,3,10H2,1-2H3,(H,24,25)
InChIKeyJIZLEVLLVRLWPL-UHFFFAOYSA-N
MW464.34 g/mol
LogP4.81
Rot. Bonds6

About 3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid

3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid (PubChem CID 129316193) has the molecular formula C20H18BrNO5S and a molecular weight of 464.34 g/mol. Its IUPAC name is 3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid
PubChem CID129316193
Molecular FormulaC20H18BrNO5S
Molecular Weight464.34 g/mol
Exact Mass463.01
IUPAC Name3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid
SMILESCCOC(=O)c1c(CSc2cccc(C(=O)O)c2)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C20H18BrNO5S/c1-3-27-20(26)18-13-8-17(23)14(21)9-15(13)22(2)16(18)10-28-12-6-4-5-11(7-12)19(24)25/h4-9,23H,3,10H2,1-2H3,(H,24,25)
InChIKeyJIZLEVLLVRLWPL-UHFFFAOYSA-N
XLogP4.81
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid with MolForge

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Related Compounds

ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 1070877
benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
CID 2265304
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 134132098
ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 150309043
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid
CID 23875211
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643727
ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326984
ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326989

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid (CID 129316193) is 3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid is CCOC(=O)c1c(CSc2cccc(C(=O)O)c2)n(C)c2cc(Br)c(O)cc12.
What is the InChIKey of 3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is JIZLEVLLVRLWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO5S/c1-3-27-20(26)18-13-8-17(23)14(21)9-15(13)22(2)16(18)10-28-12-6-4-5-11(7-12)19(24)25/h4-9,23H,3,10H2,1-2H3,(H,24,25).
What are the key properties of 3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid?
3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 464.34 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 129316193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).