ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate

C19H17BrClNO3S — CID 1070877

IUPACethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(Cl)cc2)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C19H17BrClNO3S/c1-3-25-19(24)18-13-8-17(23)14(20)9-15(13)22(2)16(18)10-26-12-6-4-11(21)5-7-12/h4-9,23H,3,10H2,1-2H3
InChIKeyZAVQNYUCEJXYIL-UHFFFAOYSA-N
MW454.77 g/mol
LogP5.77
Rot. Bonds5

About ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate

ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate (PubChem CID 1070877) has the molecular formula C19H17BrClNO3S and a molecular weight of 454.77 g/mol. Its IUPAC name is ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
PubChem CID1070877
Molecular FormulaC19H17BrClNO3S
Molecular Weight454.77 g/mol
Exact Mass452.98
IUPAC Nameethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(Cl)cc2)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C19H17BrClNO3S/c1-3-25-19(24)18-13-8-17(23)14(20)9-15(13)22(2)16(18)10-26-12-6-4-11(21)5-7-12/h4-9,23H,3,10H2,1-2H3
InChIKeyZAVQNYUCEJXYIL-UHFFFAOYSA-N
XLogP5.77
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate (CID 1070877) is ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(Cl)cc2)n(C)c2cc(Br)c(O)cc12.
What is the InChIKey of ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The InChIKey is ZAVQNYUCEJXYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO3S/c1-3-25-19(24)18-13-8-17(23)14(20)9-15(13)22(2)16(18)10-26-12-6-4-11(21)5-7-12/h4-9,23H,3,10H2,1-2H3.
What are the key properties of ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate has a molecular weight of 454.77 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate is sourced from PubChem (CID 1070877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).