(3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione

C19H16N2O3S — CID 163111380

IUPAC(3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione
SMILESCS[C@@]12Cc3ccccc3N1C(=O)[C@@]1(Cc3ccccc3O1)NC2=O
InChIInChI=1S/C19H16N2O3S/c1-25-19-11-12-6-2-4-8-14(12)21(19)17(23)18(20-16(19)22)10-13-7-3-5-9-15(13)24-18/h2-9H,10-11H2,1H3,(H,20,22)/t18-,19+/m0/s1
InChIKeyMYLGWXSGDVSMSI-RBUKOAKNSA-N
MW352.42 g/mol
LogP2.10
Rot. Bonds1

About (3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione

(3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione (PubChem CID 163111380) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione.

Molecular Properties

Compound Name(3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione
PubChem CID163111380
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione
SMILESCS[C@@]12Cc3ccccc3N1C(=O)[C@@]1(Cc3ccccc3O1)NC2=O
InChIInChI=1S/C19H16N2O3S/c1-25-19-11-12-6-2-4-8-14(12)21(19)17(23)18(20-16(19)22)10-13-7-3-5-9-15(13)24-18/h2-9H,10-11H2,1H3,(H,20,22)/t18-,19+/m0/s1
InChIKeyMYLGWXSGDVSMSI-RBUKOAKNSA-N
XLogP2.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione?
The IUPAC name of (3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione (CID 163111380) is (3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione.
What is the SMILES notation for (3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione?
The canonical SMILES for (3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione is CS[C@@]12Cc3ccccc3N1C(=O)[C@@]1(Cc3ccccc3O1)NC2=O.
What is the InChIKey of (3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione?
The InChIKey is MYLGWXSGDVSMSI-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-25-19-11-12-6-2-4-8-14(12)21(19)17(23)18(20-16(19)22)10-13-7-3-5-9-15(13)24-18/h2-9H,10-11H2,1H3,(H,20,22)/t18-,19+/m0/s1.
What are the key properties of (3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione?
(3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione has a molecular weight of 352.42 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10aR)-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione is sourced from PubChem (CID 163111380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).