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

C24H29N3O3 — CID 663848

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol
SMILESCc1c(C(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1C
InChIInChI=1S/C24H29N3O3/c1-17-24(19-5-3-4-6-20(19)25(17)2)21(28)15-27-11-9-26(10-12-27)14-18-7-8-22-23(13-18)30-16-29-22/h3-8,13,21,28H,9-12,14-16H2,1-2H3
InChIKeyPYCPCFCXBYTRBO-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.07
Rot. Bonds5

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol (PubChem CID 663848) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol
PubChem CID663848
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol
SMILESCc1c(C(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1C
InChIInChI=1S/C24H29N3O3/c1-17-24(19-5-3-4-6-20(19)25(17)2)21(28)15-27-11-9-26(10-12-27)14-18-7-8-22-23(13-18)30-16-29-22/h3-8,13,21,28H,9-12,14-16H2,1-2H3
InChIKeyPYCPCFCXBYTRBO-UHFFFAOYSA-N
XLogP3.07
TPSA50.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,2-dimethylindol-3-yl)ethanol?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol (CID 663848) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol is Cc1c(C(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1C.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol?
The InChIKey is PYCPCFCXBYTRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-17-24(19-5-3-4-6-20(19)25(17)2)21(28)15-27-11-9-26(10-12-27)14-18-7-8-22-23(13-18)30-16-29-22/h3-8,13,21,28H,9-12,14-16H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol has a molecular weight of 407.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1,2-dimethylindol-3-yl)ethanol is sourced from PubChem (CID 663848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).