2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one

C25H28Cl2N4O — CID 11712530

IUPAC2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
SMILESO=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C25H28Cl2N4O/c26-20-7-5-9-22(24(20)27)29-14-12-28(13-15-29)10-3-4-11-30-16-17-31-21-8-2-1-6-19(21)18-23(31)25(30)32/h1-2,5-9,18H,3-4,10-17H2
InChIKeyDGKURWUVIVQHCD-UHFFFAOYSA-N
MW471.43 g/mol
LogP5.01
Rot. Bonds6

About 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one

2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one (PubChem CID 11712530) has the molecular formula C25H28Cl2N4O and a molecular weight of 471.43 g/mol. Its IUPAC name is 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
PubChem CID11712530
Molecular FormulaC25H28Cl2N4O
Molecular Weight471.43 g/mol
Exact Mass470.16
IUPAC Name2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
SMILESO=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C25H28Cl2N4O/c26-20-7-5-9-22(24(20)27)29-14-12-28(13-15-29)10-3-4-11-30-16-17-31-21-8-2-1-6-19(21)18-23(31)25(30)32/h1-2,5-9,18H,3-4,10-17H2
InChIKeyDGKURWUVIVQHCD-UHFFFAOYSA-N
XLogP5.01
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one (CID 11712530) is 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one is O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one?
The InChIKey is DGKURWUVIVQHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O/c26-20-7-5-9-22(24(20)27)29-14-12-28(13-15-29)10-3-4-11-30-16-17-31-21-8-2-1-6-19(21)18-23(31)25(30)32/h1-2,5-9,18H,3-4,10-17H2.
What are the key properties of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one?
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one has a molecular weight of 471.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 11712530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).