ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

C24H28N2O4S — CID 46927965

IUPACethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2ccc(CN3CCCC3)cc12
InChIInChI=1S/C24H28N2O4S/c1-3-30-24(27)23-20-15-18(16-26-13-7-8-14-26)11-12-21(20)25(2)22(23)17-31(28,29)19-9-5-4-6-10-19/h4-6,9-12,15H,3,7-8,13-14,16-17H2,1-2H3
InChIKeyVSEHQGBIFMKWKW-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.92
Rot. Bonds7

About ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 46927965) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
PubChem CID46927965
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Nameethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2ccc(CN3CCCC3)cc12
InChIInChI=1S/C24H28N2O4S/c1-3-30-24(27)23-20-15-18(16-26-13-7-8-14-26)11-12-21(20)25(2)22(23)17-31(28,29)19-9-5-4-6-10-19/h4-6,9-12,15H,3,7-8,13-14,16-17H2,1-2H3
InChIKeyVSEHQGBIFMKWKW-UHFFFAOYSA-N
XLogP3.92
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (CID 46927965) is ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2ccc(CN3CCCC3)cc12.
What is the InChIKey of ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is VSEHQGBIFMKWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-3-30-24(27)23-20-15-18(16-26-13-7-8-14-26)11-12-21(20)25(2)22(23)17-31(28,29)19-9-5-4-6-10-19/h4-6,9-12,15H,3,7-8,13-14,16-17H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 46927965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).