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

C27H31ClN2O4 — CID 66642390

IUPAC1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
SMILESCl.O=C1N(CC2CCN(C3CCCC3)CC2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C27H30N2O4.ClH/c30-26-27(16-31-23-14-25-24(13-21(23)27)32-17-33-25)20-7-3-4-8-22(20)29(26)15-18-9-11-28(12-10-18)19-5-1-2-6-19;/h3-4,7-8,13-14,18-19H,1-2,5-6,9-12,15-17H2;1H
InChIKeyWMXCRRYCMGUVCZ-UHFFFAOYSA-N
MW483.01 g/mol
LogP4.52
Rot. Bonds3

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

1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride (PubChem CID 66642390) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is 1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride.

Molecular Properties

Compound Name1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
PubChem CID66642390
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Name1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
SMILESCl.O=C1N(CC2CCN(C3CCCC3)CC2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C27H30N2O4.ClH/c30-26-27(16-31-23-14-25-24(13-21(23)27)32-17-33-25)20-7-3-4-8-22(20)29(26)15-18-9-11-28(12-10-18)19-5-1-2-6-19;/h3-4,7-8,13-14,18-19H,1-2,5-6,9-12,15-17H2;1H
InChIKeyWMXCRRYCMGUVCZ-UHFFFAOYSA-N
XLogP4.52
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
The IUPAC name of 1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride (CID 66642390) is 1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride.
What is the SMILES notation for 1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
The canonical SMILES for 1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride is Cl.O=C1N(CC2CCN(C3CCCC3)CC2)c2ccccc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
The InChIKey is WMXCRRYCMGUVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4.ClH/c30-26-27(16-31-23-14-25-24(13-21(23)27)32-17-33-25)20-7-3-4-8-22(20)29(26)15-18-9-11-28(12-10-18)19-5-1-2-6-19;/h3-4,7-8,13-14,18-19H,1-2,5-6,9-12,15-17H2;1H.
What are the key properties of 1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride has a molecular weight of 483.01 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-cyclopentylpiperidin-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride is sourced from PubChem (CID 66642390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).