5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

C24H17N3O4 — CID 59352427

IUPAC5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILES[C-]#[N+]c1ccc2c(c1)C1(COc3cc4c(cc31)OCCO4)C(=O)N2Cc1ccccn1
InChIInChI=1S/C24H17N3O4/c1-25-15-5-6-19-17(10-15)24(23(28)27(19)13-16-4-2-3-7-26-16)14-31-20-12-22-21(11-18(20)24)29-8-9-30-22/h2-7,10-12H,8-9,13-14H2
InChIKeyKXTMRDSRKUUTGV-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.63
Rot. Bonds2

About 5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (PubChem CID 59352427) has the molecular formula C24H17N3O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
PubChem CID59352427
Molecular FormulaC24H17N3O4
Molecular Weight411.42 g/mol
Exact Mass411.12
IUPAC Name5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILES[C-]#[N+]c1ccc2c(c1)C1(COc3cc4c(cc31)OCCO4)C(=O)N2Cc1ccccn1
InChIInChI=1S/C24H17N3O4/c1-25-15-5-6-19-17(10-15)24(23(28)27(19)13-16-4-2-3-7-26-16)14-31-20-12-22-21(11-18(20)24)29-8-9-30-22/h2-7,10-12H,8-9,13-14H2
InChIKeyKXTMRDSRKUUTGV-UHFFFAOYSA-N
XLogP3.63
TPSA65.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The IUPAC name of 5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (CID 59352427) is 5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.
What is the SMILES notation for 5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The canonical SMILES for 5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is [C-]#[N+]c1ccc2c(c1)C1(COc3cc4c(cc31)OCCO4)C(=O)N2Cc1ccccn1.
What is the InChIKey of 5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The InChIKey is KXTMRDSRKUUTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4/c1-25-15-5-6-19-17(10-15)24(23(28)27(19)13-16-4-2-3-7-26-16)14-31-20-12-22-21(11-18(20)24)29-8-9-30-22/h2-7,10-12H,8-9,13-14H2.
What are the key properties of 5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one has a molecular weight of 411.42 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is sourced from PubChem (CID 59352427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).