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

C20H16N2O4 — CID 66642446

IUPAC4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile
SMILESN#CCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C20H16N2O4/c21-7-3-4-8-22-15-6-2-1-5-13(15)20(19(22)23)11-24-16-10-18-17(9-14(16)20)25-12-26-18/h1-2,5-6,9-10H,3-4,8,11-12H2
InChIKeyKHKFHZFSMGPMIR-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.74
Rot. Bonds3

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

4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile (PubChem CID 66642446) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile.

Molecular Properties

Compound Name4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile
PubChem CID66642446
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile
SMILESN#CCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C20H16N2O4/c21-7-3-4-8-22-15-6-2-1-5-13(15)20(19(22)23)11-24-16-10-18-17(9-14(16)20)25-12-26-18/h1-2,5-6,9-10H,3-4,8,11-12H2
InChIKeyKHKFHZFSMGPMIR-UHFFFAOYSA-N
XLogP2.74
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Funapide
CID 49836093
Xen-907
CID 11998198
(7S)-1 inverted exclamation marka-{[5-(trifluoromethyl)furan-2-yl]methyl}spiro[furo[2,3-f][1,3]benzodioxole-7,3 inverted exclamation marka-indol]-2 inverted exclamation marka(1 inverted exclamation markaH)-one
CID 51357549
3-(Benzo[d][1,3]dioxol-5-yl)-3-(hydroxymethyl)-1-pentylindolin-2-one
CID 54582642
(R)-Funapide
CID 58224170
6-methoxy-1'-pentylspiro[1-benzofuran-3,3'-indol]-2'(1H)-one
CID 59263528
6-methoxy-1'-[(2R)-tetrahydrofuran-2-ylmethyl]spiro[1-benzofuran-3,3'-indol]-2'(1'H)-one
CID 59352762
Methyl-3-(benzo[d][1,3]dioxol-5-yl)-2-oxo-1-pentylindoline-3-carboxylate
CID 54580639
2'-(2,4,5-trimethoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 49652040
(R)-1'-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-dihydrospiro[furo[2,3-g][1,4]benzodioxine-8,3'-indol]-2'(1'H)-one
CID 51352118
(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-{[5-(trifluoromethyl)furan-2-yl]methyl}-1,3-dihydro-2H-indol-2-one
CID 71811223
(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 95235182

Frequently Asked Questions

What is the IUPAC name of 4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile?
The IUPAC name of 4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile (CID 66642446) is 4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile.
What is the SMILES notation for 4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile?
The canonical SMILES for 4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile is N#CCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21.
What is the InChIKey of 4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile?
The InChIKey is KHKFHZFSMGPMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c21-7-3-4-8-22-15-6-2-1-5-13(15)20(19(22)23)11-24-16-10-18-17(9-14(16)20)25-12-26-18/h1-2,5-6,9-10H,3-4,8,11-12H2.
What are the key properties of 4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile?
4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile has a molecular weight of 348.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile is sourced from PubChem (CID 66642446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).