ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate

C24H25N3O7 — CID 66642322

IUPACethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C24H25N3O7/c1-2-31-21(28)7-8-25-23(30)26-9-10-27-17-6-4-3-5-15(17)24(22(27)29)13-32-18-12-20-19(11-16(18)24)33-14-34-20/h3-6,11-12H,2,7-10,13-14H2,1H3,(H2,25,26,30)
InChIKeyGIPLSTWPWTUHQR-UHFFFAOYSA-N
MW467.48 g/mol
LogP1.69
Rot. Bonds7

About ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate

ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate (PubChem CID 66642322) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate
PubChem CID66642322
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Nameethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C24H25N3O7/c1-2-31-21(28)7-8-25-23(30)26-9-10-27-17-6-4-3-5-15(17)24(22(27)29)13-32-18-12-20-19(11-16(18)24)33-14-34-20/h3-6,11-12H,2,7-10,13-14H2,1H3,(H2,25,26,30)
InChIKeyGIPLSTWPWTUHQR-UHFFFAOYSA-N
XLogP1.69
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate?
The IUPAC name of ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate (CID 66642322) is ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate is CCOC(=O)CCNC(=O)NCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21.
What is the InChIKey of ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate?
The InChIKey is GIPLSTWPWTUHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-2-31-21(28)7-8-25-23(30)26-9-10-27-17-6-4-3-5-15(17)24(22(27)29)13-32-18-12-20-19(11-16(18)24)33-14-34-20/h3-6,11-12H,2,7-10,13-14H2,1H3,(H2,25,26,30).
What are the key properties of ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate?
ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate has a molecular weight of 467.48 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate is sourced from PubChem (CID 66642322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).