(3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione

C12H11ClN2O2 — CID 90753258

IUPAC(3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione
SMILESC[C@H]1NC(=O)[C@H]2Cc3ccc(Cl)cc3N2C1=O
InChIInChI=1S/C12H11ClN2O2/c1-6-12(17)15-9-5-8(13)3-2-7(9)4-10(15)11(16)14-6/h2-3,5-6,10H,4H2,1H3,(H,14,16)/t6-,10-/m1/s1
InChIKeyPADPXJGJSGLZKZ-LHLIQPBNSA-N
MW250.69 g/mol
LogP1.12
Rot. Bonds

About (3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione

(3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione (PubChem CID 90753258) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is (3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione.

Molecular Properties

Compound Name(3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione
PubChem CID90753258
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name(3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione
SMILESC[C@H]1NC(=O)[C@H]2Cc3ccc(Cl)cc3N2C1=O
InChIInChI=1S/C12H11ClN2O2/c1-6-12(17)15-9-5-8(13)3-2-7(9)4-10(15)11(16)14-6/h2-3,5-6,10H,4H2,1H3,(H,14,16)/t6-,10-/m1/s1
InChIKeyPADPXJGJSGLZKZ-LHLIQPBNSA-N
XLogP1.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione?
The IUPAC name of (3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione (CID 90753258) is (3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione.
What is the SMILES notation for (3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione?
The canonical SMILES for (3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione is C[C@H]1NC(=O)[C@H]2Cc3ccc(Cl)cc3N2C1=O.
What is the InChIKey of (3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione?
The InChIKey is PADPXJGJSGLZKZ-LHLIQPBNSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-6-12(17)15-9-5-8(13)3-2-7(9)4-10(15)11(16)14-6/h2-3,5-6,10H,4H2,1H3,(H,14,16)/t6-,10-/m1/s1.
What are the key properties of (3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione?
(3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione has a molecular weight of 250.69 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10aR)-7-chloro-3-methyl-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione is sourced from PubChem (CID 90753258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).