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

C27H27ClN2O4S — CID 66642174

IUPAC1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
SMILESCl.O=C1N(CC2CCN(Cc3cccs3)CC2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C27H26N2O4S.ClH/c30-26-27(16-31-23-13-25-24(12-21(23)27)32-17-33-25)20-5-1-2-6-22(20)29(26)14-18-7-9-28(10-8-18)15-19-4-3-11-34-19;/h1-6,11-13,18H,7-10,14-17H2;1H
InChIKeyLCMYJUQZARTJDT-UHFFFAOYSA-N
MW511.04 g/mol
LogP4.84
Rot. Bonds4

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

1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride (PubChem CID 66642174) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is 1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride.

Molecular Properties

Compound Name1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
PubChem CID66642174
Molecular FormulaC27H27ClN2O4S
Molecular Weight511.04 g/mol
Exact Mass510.14
IUPAC Name1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
SMILESCl.O=C1N(CC2CCN(Cc3cccs3)CC2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C27H26N2O4S.ClH/c30-26-27(16-31-23-13-25-24(12-21(23)27)32-17-33-25)20-5-1-2-6-22(20)29(26)14-18-7-9-28(10-8-18)15-19-4-3-11-34-19;/h1-6,11-13,18H,7-10,14-17H2;1H
InChIKeyLCMYJUQZARTJDT-UHFFFAOYSA-N
XLogP4.84
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.04
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
The IUPAC name of 1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride (CID 66642174) is 1'-[[1-(thiophen-2-ylmethyl)piperidin-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-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
The canonical SMILES for 1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride is Cl.O=C1N(CC2CCN(Cc3cccs3)CC2)c2ccccc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
The InChIKey is LCMYJUQZARTJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S.ClH/c30-26-27(16-31-23-13-25-24(12-21(23)27)32-17-33-25)20-5-1-2-6-22(20)29(26)14-18-7-9-28(10-8-18)15-19-4-3-11-34-19;/h1-6,11-13,18H,7-10,14-17H2;1H.
What are the key properties of 1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride has a molecular weight of 511.04 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride is sourced from PubChem (CID 66642174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).