ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

C19H18BrNO3S — CID 150309043

IUPACethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(Br)c12
InChIInChI=1S/C19H18BrNO3S/c1-3-24-19(23)17-14(11-25-12-7-5-4-6-8-12)21(2)13-9-10-15(22)18(20)16(13)17/h4-10,22H,3,11H2,1-2H3
InChIKeyGLFKHRMXAWISAU-UHFFFAOYSA-N
MW420.33 g/mol
LogP5.12
Rot. Bonds5

About ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (PubChem CID 150309043) has the molecular formula C19H18BrNO3S and a molecular weight of 420.33 g/mol. Its IUPAC name is ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
PubChem CID150309043
Molecular FormulaC19H18BrNO3S
Molecular Weight420.33 g/mol
Exact Mass419.02
IUPAC Nameethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(Br)c12
InChIInChI=1S/C19H18BrNO3S/c1-3-24-19(23)17-14(11-25-12-7-5-4-6-8-12)21(2)13-9-10-15(22)18(20)16(13)17/h4-10,22H,3,11H2,1-2H3
InChIKeyGLFKHRMXAWISAU-UHFFFAOYSA-N
XLogP5.12
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326984
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326989
ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58327003
3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid
CID 129316193
ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
CID 67244169
ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 1070877
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643727
ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 86580088
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 143583168
ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride
CID 162307987

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (CID 150309043) is ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(Br)c12.
What is the InChIKey of ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The InChIKey is GLFKHRMXAWISAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3S/c1-3-24-19(23)17-14(11-25-12-7-5-4-6-8-12)21(2)13-9-10-15(22)18(20)16(13)17/h4-10,22H,3,11H2,1-2H3.
What are the key properties of ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate has a molecular weight of 420.33 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is sourced from PubChem (CID 150309043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).