4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

C24H28N2O5 — CID 129066854

IUPAC4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESCCCCCC(O)Nc1cccc2c1C1(COc3cc4c(cc31)OCCO4)C(=O)N2C
InChIInChI=1S/C24H28N2O5/c1-3-4-5-9-21(27)25-16-7-6-8-17-22(16)24(23(28)26(17)2)14-31-18-13-20-19(12-15(18)24)29-10-11-30-20/h6-8,12-13,21,25,27H,3-5,9-11,14H2,1-2H3
InChIKeyNTEIQIKNQNSROV-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.42
Rot. Bonds6

About 4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (PubChem CID 129066854) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
PubChem CID129066854
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESCCCCCC(O)Nc1cccc2c1C1(COc3cc4c(cc31)OCCO4)C(=O)N2C
InChIInChI=1S/C24H28N2O5/c1-3-4-5-9-21(27)25-16-7-6-8-17-22(16)24(23(28)26(17)2)14-31-18-13-20-19(12-15(18)24)29-10-11-30-20/h6-8,12-13,21,25,27H,3-5,9-11,14H2,1-2H3
InChIKeyNTEIQIKNQNSROV-UHFFFAOYSA-N
XLogP3.42
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The IUPAC name of 4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (CID 129066854) is 4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.
What is the SMILES notation for 4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The canonical SMILES for 4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is CCCCCC(O)Nc1cccc2c1C1(COc3cc4c(cc31)OCCO4)C(=O)N2C.
What is the InChIKey of 4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The InChIKey is NTEIQIKNQNSROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-3-4-5-9-21(27)25-16-7-6-8-17-22(16)24(23(28)26(17)2)14-31-18-13-20-19(12-15(18)24)29-10-11-30-20/h6-8,12-13,21,25,27H,3-5,9-11,14H2,1-2H3.
What are the key properties of 4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one has a molecular weight of 424.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is sourced from PubChem (CID 129066854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).