(10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione

C30H24F6N2O4 — CID 139187439

IUPAC(10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione
SMILESCc1cccc2c1N1C(=O)C(C(F)(F)F)=CC(=O)C[C@@H]1C2.Cc1cccc2c1N1C(=O)C(C(F)(F)F)=CC(=O)C[C@@H]1C2
InChIInChI=1S/2C15H12F3NO2/c2*1-8-3-2-4-9-5-10-6-11(20)7-12(15(16,17)18)14(21)19(10)13(8)9/h2*2-4,7,10H,5-6H2,1H3/t2*10-/m00/s1
InChIKeyHKUZXWIAZRBPSZ-LARVRRBISA-N
MW590.52 g/mol
LogP5.43
Rot. Bonds

About (10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione

(10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione (PubChem CID 139187439) has the molecular formula C30H24F6N2O4 and a molecular weight of 590.52 g/mol. Its IUPAC name is (10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione.

Molecular Properties

Compound Name(10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione
PubChem CID139187439
Molecular FormulaC30H24F6N2O4
Molecular Weight590.52 g/mol
Exact Mass590.16
IUPAC Name(10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione
SMILESCc1cccc2c1N1C(=O)C(C(F)(F)F)=CC(=O)C[C@@H]1C2.Cc1cccc2c1N1C(=O)C(C(F)(F)F)=CC(=O)C[C@@H]1C2
InChIInChI=1S/2C15H12F3NO2/c2*1-8-3-2-4-9-5-10-6-11(20)7-12(15(16,17)18)14(21)19(10)13(8)9/h2*2-4,7,10H,5-6H2,1H3/t2*10-/m00/s1
InChIKeyHKUZXWIAZRBPSZ-LARVRRBISA-N
XLogP5.43
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione?
The IUPAC name of (10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione (CID 139187439) is (10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione.
What is the SMILES notation for (10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione?
The canonical SMILES for (10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione is Cc1cccc2c1N1C(=O)C(C(F)(F)F)=CC(=O)C[C@@H]1C2.Cc1cccc2c1N1C(=O)C(C(F)(F)F)=CC(=O)C[C@@H]1C2.
What is the InChIKey of (10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione?
The InChIKey is HKUZXWIAZRBPSZ-LARVRRBISA-N. The full InChI is InChI=1S/2C15H12F3NO2/c2*1-8-3-2-4-9-5-10-6-11(20)7-12(15(16,17)18)14(21)19(10)13(8)9/h2*2-4,7,10H,5-6H2,1H3/t2*10-/m00/s1.
What are the key properties of (10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione?
(10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione has a molecular weight of 590.52 g/mol, XLogP of 5.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-4-methyl-7-(trifluoromethyl)-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione is sourced from PubChem (CID 139187439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).