ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

C19H18BrNO3S — CID 1252264

IUPACethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C19H18BrNO3S/c1-3-24-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-25-12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3
InChIKeyDAFNNZWQTJQQAP-UHFFFAOYSA-N
MW420.33 g/mol
LogP5.12
Rot. Bonds5

About ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (PubChem CID 1252264) has the molecular formula C19H18BrNO3S and a molecular weight of 420.33 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
PubChem CID1252264
Molecular FormulaC19H18BrNO3S
Molecular Weight420.33 g/mol
Exact Mass419.02
IUPAC Nameethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C19H18BrNO3S/c1-3-24-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-25-12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3
InChIKeyDAFNNZWQTJQQAP-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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (CID 1252264) is ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)cc12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The InChIKey is DAFNNZWQTJQQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3S/c1-3-24-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-25-12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
ethyl 6-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 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is sourced from PubChem (CID 1252264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).