2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole

C20H22N2O2S — CID 110646997

IUPAC2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole
SMILESO=S(=O)(CCCc1ccccc1)N1CCn2c(cc3ccccc32)C1
InChIInChI=1S/C20H22N2O2S/c23-25(24,14-6-9-17-7-2-1-3-8-17)21-12-13-22-19(16-21)15-18-10-4-5-11-20(18)22/h1-5,7-8,10-11,15H,6,9,12-14,16H2
InChIKeyZUCKSNCVVBFVPI-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.42
Rot. Bonds5

About 2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole

2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole (PubChem CID 110646997) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole.

Molecular Properties

Compound Name2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole
PubChem CID110646997
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole
SMILESO=S(=O)(CCCc1ccccc1)N1CCn2c(cc3ccccc32)C1
InChIInChI=1S/C20H22N2O2S/c23-25(24,14-6-9-17-7-2-1-3-8-17)21-12-13-22-19(16-21)15-18-10-4-5-11-20(18)22/h1-5,7-8,10-11,15H,6,9,12-14,16H2
InChIKeyZUCKSNCVVBFVPI-UHFFFAOYSA-N
XLogP3.42
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The IUPAC name of 2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole (CID 110646997) is 2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole.
What is the SMILES notation for 2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The canonical SMILES for 2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole is O=S(=O)(CCCc1ccccc1)N1CCn2c(cc3ccccc32)C1.
What is the InChIKey of 2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The InChIKey is ZUCKSNCVVBFVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-25(24,14-6-9-17-7-2-1-3-8-17)21-12-13-22-19(16-21)15-18-10-4-5-11-20(18)22/h1-5,7-8,10-11,15H,6,9,12-14,16H2.
What are the key properties of 2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole?
2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole has a molecular weight of 354.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole is sourced from PubChem (CID 110646997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).