methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate

C20H25NO6S — CID 5328549

IUPACmethyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate
SMILESCOC(=O)CCN1C(=S)C(CCC(=O)OC)(CCC(=O)OC)c2ccccc21
InChIInChI=1S/C20H25NO6S/c1-25-16(22)8-11-20(12-9-17(23)26-2)14-6-4-5-7-15(14)21(19(20)28)13-10-18(24)27-3/h4-7H,8-13H2,1-3H3
InChIKeyGJMGVLXXCHTSIG-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.54
Rot. Bonds9

About methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate

methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate (PubChem CID 5328549) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate
PubChem CID5328549
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Namemethyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate
SMILESCOC(=O)CCN1C(=S)C(CCC(=O)OC)(CCC(=O)OC)c2ccccc21
InChIInChI=1S/C20H25NO6S/c1-25-16(22)8-11-20(12-9-17(23)26-2)14-6-4-5-7-15(14)21(19(20)28)13-10-18(24)27-3/h4-7H,8-13H2,1-3H3
InChIKeyGJMGVLXXCHTSIG-UHFFFAOYSA-N
XLogP2.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate?
The IUPAC name of methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate (CID 5328549) is methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate?
The canonical SMILES for methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate is COC(=O)CCN1C(=S)C(CCC(=O)OC)(CCC(=O)OC)c2ccccc21.
What is the InChIKey of methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate?
The InChIKey is GJMGVLXXCHTSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-25-16(22)8-11-20(12-9-17(23)26-2)14-6-4-5-7-15(14)21(19(20)28)13-10-18(24)27-3/h4-7H,8-13H2,1-3H3.
What are the key properties of methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate?
methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate has a molecular weight of 407.49 g/mol, XLogP of 2.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylideneindol-3-yl]propanoate is sourced from PubChem (CID 5328549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).