1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea

C26H23N3O5 — CID 66642741

IUPAC1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1
InChIInChI=1S/C26H23N3O5/c1-16-6-8-17(9-7-16)28-25(31)27-10-11-29-20-5-3-2-4-18(20)26(24(29)30)14-32-21-13-23-22(12-19(21)26)33-15-34-23/h2-9,12-13H,10-11,14-15H2,1H3,(H2,27,28,31)
InChIKeyLLCDEAQAHMMUPL-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.57
Rot. Bonds4

About 1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea

1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea (PubChem CID 66642741) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
PubChem CID66642741
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1
InChIInChI=1S/C26H23N3O5/c1-16-6-8-17(9-7-16)28-25(31)27-10-11-29-20-5-3-2-4-18(20)26(24(29)30)14-32-21-13-23-22(12-19(21)26)33-15-34-23/h2-9,12-13H,10-11,14-15H2,1H3,(H2,27,28,31)
InChIKeyLLCDEAQAHMMUPL-UHFFFAOYSA-N
XLogP3.57
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea (CID 66642741) is 1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea is Cc1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
The InChIKey is LLCDEAQAHMMUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-16-6-8-17(9-7-16)28-25(31)27-10-11-29-20-5-3-2-4-18(20)26(24(29)30)14-32-21-13-23-22(12-19(21)26)33-15-34-23/h2-9,12-13H,10-11,14-15H2,1H3,(H2,27,28,31).
What are the key properties of 1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea has a molecular weight of 457.49 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea is sourced from PubChem (CID 66642741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).