1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea

C28H27N3O8 — CID 66642498

IUPAC1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C28H27N3O8/c1-34-23-10-16(11-24(35-2)25(23)36-3)30-27(33)29-8-9-31-19-7-5-4-6-17(19)28(26(31)32)14-37-20-13-22-21(12-18(20)28)38-15-39-22/h4-7,10-13H,8-9,14-15H2,1-3H3,(H2,29,30,33)
InChIKeyBTUCCWZCWHMMBS-UHFFFAOYSA-N
MW533.54 g/mol
LogP3.29
Rot. Bonds7

About 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 66642498) has the molecular formula C28H27N3O8 and a molecular weight of 533.54 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-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID66642498
Molecular FormulaC28H27N3O8
Molecular Weight533.54 g/mol
Exact Mass533.18
IUPAC Name1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C28H27N3O8/c1-34-23-10-16(11-24(35-2)25(23)36-3)30-27(33)29-8-9-31-19-7-5-4-6-17(19)28(26(31)32)14-37-20-13-22-21(12-18(20)28)38-15-39-22/h4-7,10-13H,8-9,14-15H2,1-3H3,(H2,29,30,33)
InChIKeyBTUCCWZCWHMMBS-UHFFFAOYSA-N
XLogP3.29
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
CID 66642741
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
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
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
CID 66642356
ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate
CID 66642322
1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
CID 66642472
N-(3-methoxyphenyl)-2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)acetamide
CID 66641841
4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 11999892
N-[(3-methoxyphenyl)methyl]-2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)acetamide
CID 66641868
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]cyclopentanecarboxamide
CID 66642533
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide
CID 66642249
2-chloro-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 66642460

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-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 66642498) is 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc(OC)c1OC.
What is the InChIKey of 1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is BTUCCWZCWHMMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O8/c1-34-23-10-16(11-24(35-2)25(23)36-3)30-27(33)29-8-9-31-19-7-5-4-6-17(19)28(26(31)32)14-37-20-13-22-21(12-18(20)28)38-15-39-22/h4-7,10-13H,8-9,14-15H2,1-3H3,(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-(3,4,5-trimethoxyphenyl)urea?
1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 533.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 66642498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).