3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one

C22H23NO4 — CID 54581652

IUPAC3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one
SMILESO=C1N(CC2CCCCC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO4/c24-21-22(25,16-10-11-19-20(12-16)27-14-26-19)17-8-4-5-9-18(17)23(21)13-15-6-2-1-3-7-15/h4-5,8-12,15,25H,1-3,6-7,13-14H2
InChIKeyASNCRDOBAMOBQX-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.58
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one

3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one (PubChem CID 54581652) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one
PubChem CID54581652
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one
SMILESO=C1N(CC2CCCCC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO4/c24-21-22(25,16-10-11-19-20(12-16)27-14-26-19)17-8-4-5-9-18(17)23(21)13-15-6-2-1-3-7-15/h4-5,8-12,15,25H,1-3,6-7,13-14H2
InChIKeyASNCRDOBAMOBQX-UHFFFAOYSA-N
XLogP3.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one (CID 54581652) is 3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one is O=C1N(CC2CCCCC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one?
The InChIKey is ASNCRDOBAMOBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c24-21-22(25,16-10-11-19-20(12-16)27-14-26-19)17-8-4-5-9-18(17)23(21)13-15-6-2-1-3-7-15/h4-5,8-12,15,25H,1-3,6-7,13-14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one?
3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one has a molecular weight of 365.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindol-2-one is sourced from PubChem (CID 54581652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).