2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C22H20ClN3O2 — CID 110633057

IUPAC2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(Cc1c[nH]c2ccc(Cl)cc12)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C22H20ClN3O2/c23-16-5-6-19-18(10-16)15(11-24-19)9-21(27)25-12-20-17-4-2-1-3-14(17)7-8-26(20)22(28)13-25/h1-6,10-11,20,24H,7-9,12-13H2
InChIKeyWXAGNKURMSJHGU-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.33
Rot. Bonds2

About 2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110633057) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID110633057
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(Cc1c[nH]c2ccc(Cl)cc12)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C22H20ClN3O2/c23-16-5-6-19-18(10-16)15(11-24-19)9-21(27)25-12-20-17-4-2-1-3-14(17)7-8-26(20)22(28)13-25/h1-6,10-11,20,24H,7-9,12-13H2
InChIKeyWXAGNKURMSJHGU-UHFFFAOYSA-N
XLogP3.33
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 78427992
1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone
CID 141315133
(11bS)-2-(3,3-diphenylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711390
1-(4-benzylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethanone
CID 110411979
1-cyclopropyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 110743361
(4R)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 40975344
2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110633044
(11bR)-2-(4-hydroxycyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51419535
ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 110413453
CID 71481638
CID 71481638
phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate
CID 13368687
2-(6-chloro-1H-indol-3-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 113209785

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 110633057) is 2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C(Cc1c[nH]c2ccc(Cl)cc12)N1CC(=O)N2CCc3ccccc3C2C1.
What is the InChIKey of 2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is WXAGNKURMSJHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-16-5-6-19-18(10-16)15(11-24-19)9-21(27)25-12-20-17-4-2-1-3-14(17)7-8-26(20)22(28)13-25/h1-6,10-11,20,24H,7-9,12-13H2.
What are the key properties of 2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 393.87 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110633057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).