ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate

C22H25BrN2O5S — CID 1283486

IUPACethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
InChIKeyJFYQRVBFTIWYAP-UHFFFAOYSA-N
MW509.42 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate

ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate (PubChem CID 1283486) has the molecular formula C22H25BrN2O5S and a molecular weight of 509.42 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
PubChem CID1283486
Molecular FormulaC22H25BrN2O5S
Molecular Weight509.42 g/mol
Exact Mass508.07
IUPAC Nameethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
InChIKeyJFYQRVBFTIWYAP-UHFFFAOYSA-N
XLogP3.86
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate (CID 1283486) is ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate is CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.
What is the InChIKey of ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
The InChIKey is JFYQRVBFTIWYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3.
What are the key properties of ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate has a molecular weight of 509.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate is sourced from PubChem (CID 1283486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).