3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile

C25H18N2O4 — CID 59352084

IUPAC3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)[C@@]3(COc4cc5c(cc43)OCCO5)c3ccccc32)c1
InChIInChI=1S/C25H18N2O4/c26-13-16-4-3-5-17(10-16)14-27-20-7-2-1-6-18(20)25(24(27)28)15-31-21-12-23-22(11-19(21)25)29-8-9-30-23/h1-7,10-12H,8-9,14-15H2/t25-/m0/s1
InChIKeyKZMQXISTVJXWDR-VWLOTQADSA-N
MW410.43 g/mol
LogP3.55
Rot. Bonds2

About 3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile

3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile (PubChem CID 59352084) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile
PubChem CID59352084
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)[C@@]3(COc4cc5c(cc43)OCCO5)c3ccccc32)c1
InChIInChI=1S/C25H18N2O4/c26-13-16-4-3-5-17(10-16)14-27-20-7-2-1-6-18(20)25(24(27)28)15-31-21-12-23-22(11-19(21)25)29-8-9-30-23/h1-7,10-12H,8-9,14-15H2/t25-/m0/s1
InChIKeyKZMQXISTVJXWDR-VWLOTQADSA-N
XLogP3.55
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile (CID 59352084) is 3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile is N#Cc1cccc(CN2C(=O)[C@@]3(COc4cc5c(cc43)OCCO5)c3ccccc32)c1.
What is the InChIKey of 3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile?
The InChIKey is KZMQXISTVJXWDR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H18N2O4/c26-13-16-4-3-5-17(10-16)14-27-20-7-2-1-6-18(20)25(24(27)28)15-31-21-12-23-22(11-19(21)25)29-8-9-30-23/h1-7,10-12H,8-9,14-15H2/t25-/m0/s1.
What are the key properties of 3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile?
3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile has a molecular weight of 410.43 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 59352084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).