piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate

C23H35N3O6S — CID 168931068

IUPACpiperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate
SMILESCOc1ccc2c(CCN(C)C)cn(S(=O)(=O)OCC(C)(C)C(=O)OC3CCNCC3)c2c1
InChIInChI=1S/C23H35N3O6S/c1-23(2,22(27)32-18-8-11-24-12-9-18)16-31-33(28,29)26-15-17(10-13-25(3)4)20-7-6-19(30-5)14-21(20)26/h6-7,14-15,18,24H,8-13,16H2,1-5H3
InChIKeyJSLZYFIRZGCNKN-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.18
Rot. Bonds10

About piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate

piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate (PubChem CID 168931068) has the molecular formula C23H35N3O6S and a molecular weight of 481.62 g/mol. Its IUPAC name is piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namepiperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate
PubChem CID168931068
Molecular FormulaC23H35N3O6S
Molecular Weight481.62 g/mol
Exact Mass481.22
IUPAC Namepiperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate
SMILESCOc1ccc2c(CCN(C)C)cn(S(=O)(=O)OCC(C)(C)C(=O)OC3CCNCC3)c2c1
InChIInChI=1S/C23H35N3O6S/c1-23(2,22(27)32-18-8-11-24-12-9-18)16-31-33(28,29)26-15-17(10-13-25(3)4)20-7-6-19(30-5)14-21(20)26/h6-7,14-15,18,24H,8-13,16H2,1-5H3
InChIKeyJSLZYFIRZGCNKN-UHFFFAOYSA-N
XLogP2.18
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate?
The IUPAC name of piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate (CID 168931068) is piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate.
What is the SMILES notation for piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate?
The canonical SMILES for piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate is COc1ccc2c(CCN(C)C)cn(S(=O)(=O)OCC(C)(C)C(=O)OC3CCNCC3)c2c1.
What is the InChIKey of piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate?
The InChIKey is JSLZYFIRZGCNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6S/c1-23(2,22(27)32-18-8-11-24-12-9-18)16-31-33(28,29)26-15-17(10-13-25(3)4)20-7-6-19(30-5)14-21(20)26/h6-7,14-15,18,24H,8-13,16H2,1-5H3.
What are the key properties of piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate?
piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate has a molecular weight of 481.62 g/mol, XLogP of 2.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate is sourced from PubChem (CID 168931068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).