2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol

C25H31N3O4 — CID 659657

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol
SMILESCOc1ccc2c(c1)c(C(O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)c(C)n2C
InChIInChI=1S/C25H31N3O4/c1-17-25(20-13-19(30-3)5-6-21(20)26(17)2)22(29)15-28-10-8-27(9-11-28)14-18-4-7-23-24(12-18)32-16-31-23/h4-7,12-13,22,29H,8-11,14-16H2,1-3H3
InChIKeyXLKWSSIQDSIUTH-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.08
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol (PubChem CID 659657) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol
PubChem CID659657
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol
SMILESCOc1ccc2c(c1)c(C(O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)c(C)n2C
InChIInChI=1S/C25H31N3O4/c1-17-25(20-13-19(30-3)5-6-21(20)26(17)2)22(29)15-28-10-8-27(9-11-28)14-18-4-7-23-24(12-18)32-16-31-23/h4-7,12-13,22,29H,8-11,14-16H2,1-3H3
InChIKeyXLKWSSIQDSIUTH-UHFFFAOYSA-N
XLogP3.08
TPSA59.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol (CID 659657) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol is COc1ccc2c(c1)c(C(O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)c(C)n2C.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol?
The InChIKey is XLKWSSIQDSIUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17-25(20-13-19(30-3)5-6-21(20)26(17)2)22(29)15-28-10-8-27(9-11-28)14-18-4-7-23-24(12-18)32-16-31-23/h4-7,12-13,22,29H,8-11,14-16H2,1-3H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol has a molecular weight of 437.54 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol is sourced from PubChem (CID 659657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).