ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate

C25H30N2O5S — CID 1238329

IUPACethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCCC2)n(C)c2ccc(OC)c(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C25H30N2O5S/c1-4-32-25(28)23-20(17-27-15-9-6-10-16-27)26(2)19-13-14-21(31-3)24(22(19)23)33(29,30)18-11-7-5-8-12-18/h5,7-8,11-14H,4,6,9-10,15-17H2,1-3H3
InChIKeyQMKWWQIXKVXLLN-UHFFFAOYSA-N
MW470.59 g/mol
LogP4.18
Rot. Bonds7

About ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate

ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 1238329) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate
PubChem CID1238329
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Nameethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCCC2)n(C)c2ccc(OC)c(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C25H30N2O5S/c1-4-32-25(28)23-20(17-27-15-9-6-10-16-27)26(2)19-13-14-21(31-3)24(22(19)23)33(29,30)18-11-7-5-8-12-18/h5,7-8,11-14H,4,6,9-10,15-17H2,1-3H3
InChIKeyQMKWWQIXKVXLLN-UHFFFAOYSA-N
XLogP4.18
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate (CID 1238329) is ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CN2CCCCC2)n(C)c2ccc(OC)c(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is QMKWWQIXKVXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-4-32-25(28)23-20(17-27-15-9-6-10-16-27)26(2)19-13-14-21(31-3)24(22(19)23)33(29,30)18-11-7-5-8-12-18/h5,7-8,11-14H,4,6,9-10,15-17H2,1-3H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate?
ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 1238329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).