2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide

C31H21F3N2O5 — CID 11999169

IUPAC2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccccc1CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C31H21F3N2O5/c32-31(33,34)20-9-3-5-11-23(20)35-28(37)19-8-2-1-7-18(19)15-36-24-12-6-4-10-21(24)30(29(36)38)16-39-25-14-27-26(13-22(25)30)40-17-41-27/h1-14H,15-17H2,(H,35,37)
InChIKeyIWMOGFVYKUEVOQ-UHFFFAOYSA-N
MW558.51 g/mol
LogP5.91
Rot. Bonds4

About 2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide

2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 11999169) has the molecular formula C31H21F3N2O5 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide
PubChem CID11999169
Molecular FormulaC31H21F3N2O5
Molecular Weight558.51 g/mol
Exact Mass558.14
IUPAC Name2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccccc1CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C31H21F3N2O5/c32-31(33,34)20-9-3-5-11-23(20)35-28(37)19-8-2-1-7-18(19)15-36-24-12-6-4-10-21(24)30(29(36)38)16-39-25-14-27-26(13-22(25)30)40-17-41-27/h1-14H,15-17H2,(H,35,37)
InChIKeyIWMOGFVYKUEVOQ-UHFFFAOYSA-N
XLogP5.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide (CID 11999169) is 2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccccc1C(F)(F)F)c1ccccc1CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21.
What is the InChIKey of 2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IWMOGFVYKUEVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N2O5/c32-31(33,34)20-9-3-5-11-23(20)35-28(37)19-8-2-1-7-18(19)15-36-24-12-6-4-10-21(24)30(29(36)38)16-39-25-14-27-26(13-22(25)30)40-17-41-27/h1-14H,15-17H2,(H,35,37).
What are the key properties of 2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide?
2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 558.51 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11999169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).