1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C28H34N2O4 — CID 59263383

IUPAC1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCC(C)(C)CCN1CCC(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)CC1
InChIInChI=1S/C28H34N2O4/c1-27(2,3)10-13-29-11-8-19(9-12-29)16-30-22-7-5-4-6-20(22)28(26(30)31)17-32-23-15-25-24(14-21(23)28)33-18-34-25/h4-7,14-15,19H,8-13,16-18H2,1-3H3
InChIKeyWUKOCKJWJDQNHW-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.59
Rot. Bonds4

About 1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 59263383) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID59263383
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCC(C)(C)CCN1CCC(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)CC1
InChIInChI=1S/C28H34N2O4/c1-27(2,3)10-13-29-11-8-19(9-12-29)16-30-22-7-5-4-6-20(22)28(26(30)31)17-32-23-15-25-24(14-21(23)28)33-18-34-25/h4-7,14-15,19H,8-13,16-18H2,1-3H3
InChIKeyWUKOCKJWJDQNHW-UHFFFAOYSA-N
XLogP4.59
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 59263383) is 1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is CC(C)(C)CCN1CCC(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)CC1.
What is the InChIKey of 1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is WUKOCKJWJDQNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-27(2,3)10-13-29-11-8-19(9-12-29)16-30-22-7-5-4-6-20(22)28(26(30)31)17-32-23-15-25-24(14-21(23)28)33-18-34-25/h4-7,14-15,19H,8-13,16-18H2,1-3H3.
What are the key properties of 1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 462.59 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 59263383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).