2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane

C37H48IN5O — CID 142349045

About 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane

2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane (PubChem CID 142349045) has the molecular formula C37H48IN5O and a molecular weight of 705.73 g/mol. Its IUPAC name is 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane.

Molecular Properties

• Compound Name: 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane
• PubChem CID: 142349045
• Molecular Formula: C37H48IN5O
• Molecular Weight: 705.73 g/mol
• Exact Mass: 705.29
• IUPAC Name: 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane
• SMILES: CC.CC.CI.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1CN1CCn2c(cc3ccccc32)C1
• InChI: InChI=1S/C32H33N5O.2C2H6.CH3I/c1-23-17-24(2)29(32(38)36-14-12-35(13-15-36)30-9-5-4-8-26(30)20-33)19-27(23)21-34-11-16-37-28(22-34)18-25-7-3-6-10-31(25)37;3*1-2/h3-10,17-19H,11-16,21-22H2,1-2H3;2*1-2H3;1H3
• InChIKey: OQCRZGDEXSZCTR-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 55.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.73
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane?

The IUPAC name of 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane (CID 142349045) is 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane.

What is the SMILES notation for 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane?

The canonical SMILES for 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane is CC.CC.CI.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1CN1CCn2c(cc3ccccc32)C1.

What is the InChIKey of 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane?

The InChIKey is OQCRZGDEXSZCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O.2C2H6.CH3I/c1-23-17-24(2)29(32(38)36-14-12-35(13-15-36)30-9-5-4-8-26(30)20-33)19-27(23)21-34-11-16-37-28(22-34)18-25-7-3-6-10-31(25)37;3*1-2/h3-10,17-19H,11-16,21-22H2,1-2H3;2*1-2H3;1H3.

What are the key properties of 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane?

2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane has a molecular weight of 705.73 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane is sourced from PubChem (CID 142349045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).