3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile

C22H21N3O4 — CID 66642117

IUPAC3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile
SMILESN#CCCNCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C22H21N3O4/c23-7-3-8-24-9-4-10-25-17-6-2-1-5-15(17)22(21(25)26)13-27-18-12-20-19(11-16(18)22)28-14-29-20/h1-2,5-6,11-12,24H,3-4,8-10,13-14H2
InChIKeyXVURKFKMGMJWPZ-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.33
Rot. Bonds6

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

3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile (PubChem CID 66642117) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile.

Molecular Properties

Compound Name3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile
PubChem CID66642117
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile
SMILESN#CCCNCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C22H21N3O4/c23-7-3-8-24-9-4-10-25-17-6-2-1-5-15(17)22(21(25)26)13-27-18-12-20-19(11-16(18)22)28-14-29-20/h1-2,5-6,11-12,24H,3-4,8-10,13-14H2
InChIKeyXVURKFKMGMJWPZ-UHFFFAOYSA-N
XLogP2.33
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile?
The IUPAC name of 3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile (CID 66642117) is 3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile.
What is the SMILES notation for 3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile?
The canonical SMILES for 3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile is N#CCCNCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21.
What is the InChIKey of 3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile?
The InChIKey is XVURKFKMGMJWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-7-3-8-24-9-4-10-25-17-6-2-1-5-15(17)22(21(25)26)13-27-18-12-20-19(11-16(18)22)28-14-29-20/h1-2,5-6,11-12,24H,3-4,8-10,13-14H2.
What are the key properties of 3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile?
3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile has a molecular weight of 391.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile is sourced from PubChem (CID 66642117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).