5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride

C25H23ClN2O3 — CID 66642694

IUPAC5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride
SMILESCC1(C)COc2cc3c(cc21)C1(CO3)C(=O)N(Cc2cccnc2)c2ccccc21.Cl
InChIInChI=1S/C25H22N2O3.ClH/c1-24(2)14-29-21-11-22-19(10-18(21)24)25(15-30-22)17-7-3-4-8-20(17)27(23(25)28)13-16-6-5-9-26-12-16;/h3-12H,13-15H2,1-2H3;1H
InChIKeyZZNTWRNRYKPTES-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.40
Rot. Bonds2

About 5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride

5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride (PubChem CID 66642694) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride.

Molecular Properties

Compound Name5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride
PubChem CID66642694
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride
SMILESCC1(C)COc2cc3c(cc21)C1(CO3)C(=O)N(Cc2cccnc2)c2ccccc21.Cl
InChIInChI=1S/C25H22N2O3.ClH/c1-24(2)14-29-21-11-22-19(10-18(21)24)25(15-30-22)17-7-3-4-8-20(17)27(23(25)28)13-16-6-5-9-26-12-16;/h3-12H,13-15H2,1-2H3;1H
InChIKeyZZNTWRNRYKPTES-UHFFFAOYSA-N
XLogP4.40
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride?
The IUPAC name of 5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride (CID 66642694) is 5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride.
What is the SMILES notation for 5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride?
The canonical SMILES for 5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride is CC1(C)COc2cc3c(cc21)C1(CO3)C(=O)N(Cc2cccnc2)c2ccccc21.Cl.
What is the InChIKey of 5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride?
The InChIKey is ZZNTWRNRYKPTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3.ClH/c1-24(2)14-29-21-11-22-19(10-18(21)24)25(15-30-22)17-7-3-4-8-20(17)27(23(25)28)13-16-6-5-9-26-12-16;/h3-12H,13-15H2,1-2H3;1H.
What are the key properties of 5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride?
5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride has a molecular weight of 434.92 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1'-(pyridin-3-ylmethyl)spiro[2,6-dihydrofuro[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride is sourced from PubChem (CID 66642694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).