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

C29H29N3O5 — CID 66642360

IUPAC1-(4-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1
InChIInChI=1S/C29H29N3O5/c1-28(2,3)18-8-10-19(11-9-18)31-27(34)30-12-13-32-22-7-5-4-6-20(22)29(26(32)33)16-35-23-15-25-24(14-21(23)29)36-17-37-25/h4-11,14-15H,12-13,16-17H2,1-3H3,(H2,30,31,34)
InChIKeyUZAGYMSEIKUSBW-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.56
Rot. Bonds4

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

1-(4-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea (PubChem CID 66642360) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
PubChem CID66642360
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name1-(4-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1
InChIInChI=1S/C29H29N3O5/c1-28(2,3)18-8-10-19(11-9-18)31-27(34)30-12-13-32-22-7-5-4-6-20(22)29(26(32)33)16-35-23-15-25-24(14-21(23)29)36-17-37-25/h4-11,14-15H,12-13,16-17H2,1-3H3,(H2,30,31,34)
InChIKeyUZAGYMSEIKUSBW-UHFFFAOYSA-N
XLogP4.56
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-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-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea (CID 66642360) is 1-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea is CC(C)(C)c1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
The InChIKey is UZAGYMSEIKUSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-28(2,3)18-8-10-19(11-9-18)31-27(34)30-12-13-32-22-7-5-4-6-20(22)29(26(32)33)16-35-23-15-25-24(14-21(23)29)36-17-37-25/h4-11,14-15H,12-13,16-17H2,1-3H3,(H2,30,31,34).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
1-(4-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea has a molecular weight of 499.57 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea is sourced from PubChem (CID 66642360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).