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

C28H27N3O5 — CID 66642487

IUPAC1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1
InChIInChI=1S/C28H27N3O5/c1-17(2)18-7-9-19(10-8-18)30-27(33)29-11-12-31-22-6-4-3-5-20(22)28(26(31)32)15-34-23-14-25-24(13-21(23)28)35-16-36-25/h3-10,13-14,17H,11-12,15-16H2,1-2H3,(H2,29,30,33)
InChIKeyQJIPSAIHYIZCBQ-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.39
Rot. Bonds5

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

1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 66642487) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID66642487
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1
InChIInChI=1S/C28H27N3O5/c1-17(2)18-7-9-19(10-8-18)30-27(33)29-11-12-31-22-6-4-3-5-20(22)28(26(31)32)15-34-23-14-25-24(13-21(23)28)35-16-36-25/h3-10,13-14,17H,11-12,15-16H2,1-2H3,(H2,29,30,33)
InChIKeyQJIPSAIHYIZCBQ-UHFFFAOYSA-N
XLogP4.39
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea (CID 66642487) is 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1.
What is the InChIKey of 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is QJIPSAIHYIZCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-17(2)18-7-9-19(10-8-18)30-27(33)29-11-12-31-22-6-4-3-5-20(22)28(26(31)32)15-34-23-14-25-24(13-21(23)28)35-16-36-25/h3-10,13-14,17H,11-12,15-16H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea?
1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 485.54 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 66642487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).