N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide

C26H30N2O5 — CID 66642249

IUPACN-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide
SMILESCCCCCCC(=O)NCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C26H30N2O5/c1-2-3-4-5-11-24(29)27-12-8-13-28-20-10-7-6-9-18(20)26(25(28)30)16-31-21-15-23-22(14-19(21)26)32-17-33-23/h6-7,9-10,14-15H,2-5,8,11-13,16-17H2,1H3,(H,27,29)
InChIKeyHPXHWCGZKLCGGP-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.92
Rot. Bonds9

About N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide

N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide (PubChem CID 66642249) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide.

Molecular Properties

Compound NameN-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide
PubChem CID66642249
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC NameN-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide
SMILESCCCCCCC(=O)NCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C26H30N2O5/c1-2-3-4-5-11-24(29)27-12-8-13-28-20-10-7-6-9-18(20)26(25(28)30)16-31-21-15-23-22(14-19(21)26)32-17-33-23/h6-7,9-10,14-15H,2-5,8,11-13,16-17H2,1H3,(H,27,29)
InChIKeyHPXHWCGZKLCGGP-UHFFFAOYSA-N
XLogP3.92
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide?
The IUPAC name of N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide (CID 66642249) is N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide.
What is the SMILES notation for N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide?
The canonical SMILES for N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide is CCCCCCC(=O)NCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21.
What is the InChIKey of N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide?
The InChIKey is HPXHWCGZKLCGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-2-3-4-5-11-24(29)27-12-8-13-28-20-10-7-6-9-18(20)26(25(28)30)16-31-21-15-23-22(14-19(21)26)32-17-33-23/h6-7,9-10,14-15H,2-5,8,11-13,16-17H2,1H3,(H,27,29).
What are the key properties of N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide?
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide has a molecular weight of 450.54 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide is sourced from PubChem (CID 66642249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).