ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate

C24H22N2O4S — CID 71033051

IUPACethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)c2ccccc2)n(C)c2cc(-c3cccnc3)c(O)cc12
InChIInChI=1S/C24H22N2O4S/c1-3-30-24(28)23-19-13-22(27)18(16-8-7-11-25-14-16)12-20(19)26(2)21(23)15-31(29)17-9-5-4-6-10-17/h4-14,27H,3,15H2,1-2H3
InChIKeyZCJMIERDLJSEAW-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.43
Rot. Bonds6

About ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate

ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate (PubChem CID 71033051) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate
PubChem CID71033051
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Nameethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)c2ccccc2)n(C)c2cc(-c3cccnc3)c(O)cc12
InChIInChI=1S/C24H22N2O4S/c1-3-30-24(28)23-19-13-22(27)18(16-8-7-11-25-14-16)12-20(19)26(2)21(23)15-31(29)17-9-5-4-6-10-17/h4-14,27H,3,15H2,1-2H3
InChIKeyZCJMIERDLJSEAW-UHFFFAOYSA-N
XLogP4.43
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate (CID 71033051) is ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate is CCOC(=O)c1c(CS(=O)c2ccccc2)n(C)c2cc(-c3cccnc3)c(O)cc12.
What is the InChIKey of ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate?
The InChIKey is ZCJMIERDLJSEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-3-30-24(28)23-19-13-22(27)18(16-8-7-11-25-14-16)12-20(19)26(2)21(23)15-31(29)17-9-5-4-6-10-17/h4-14,27H,3,15H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate?
ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate is sourced from PubChem (CID 71033051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).