(10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione

C28H24Br2N2O4 — CID 139187441

IUPAC(10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione
SMILESCc1cccc2c1N1C(=O)C=C(Br)C(=O)C[C@@H]1C2.Cc1cccc2c1N1C(=O)C=C(Br)C(=O)C[C@H]1C2
InChIInChI=1S/2C14H12BrNO2/c2*1-8-3-2-4-9-5-10-6-12(17)11(15)7-13(18)16(10)14(8)9/h2*2-4,7,10H,5-6H2,1H3/t2*10-/m10/s1
InChIKeyAZNQSYHVWCJLAI-FTYBWHBYSA-N
MW612.32 g/mol
LogP5.01
Rot. Bonds

About (10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione

(10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione (PubChem CID 139187441) has the molecular formula C28H24Br2N2O4 and a molecular weight of 612.32 g/mol. Its IUPAC name is (10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione.

Molecular Properties

Compound Name(10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione
PubChem CID139187441
Molecular FormulaC28H24Br2N2O4
Molecular Weight612.32 g/mol
Exact Mass610.01
IUPAC Name(10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione
SMILESCc1cccc2c1N1C(=O)C=C(Br)C(=O)C[C@@H]1C2.Cc1cccc2c1N1C(=O)C=C(Br)C(=O)C[C@H]1C2
InChIInChI=1S/2C14H12BrNO2/c2*1-8-3-2-4-9-5-10-6-12(17)11(15)7-13(18)16(10)14(8)9/h2*2-4,7,10H,5-6H2,1H3/t2*10-/m10/s1
InChIKeyAZNQSYHVWCJLAI-FTYBWHBYSA-N
XLogP5.01
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.32
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione?
The IUPAC name of (10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione (CID 139187441) is (10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione.
What is the SMILES notation for (10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione?
The canonical SMILES for (10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione is Cc1cccc2c1N1C(=O)C=C(Br)C(=O)C[C@@H]1C2.Cc1cccc2c1N1C(=O)C=C(Br)C(=O)C[C@H]1C2.
What is the InChIKey of (10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione?
The InChIKey is AZNQSYHVWCJLAI-FTYBWHBYSA-N. The full InChI is InChI=1S/2C14H12BrNO2/c2*1-8-3-2-4-9-5-10-6-12(17)11(15)7-13(18)16(10)14(8)9/h2*2-4,7,10H,5-6H2,1H3/t2*10-/m10/s1.
What are the key properties of (10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione?
(10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione has a molecular weight of 612.32 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione;(10aR)-8-bromo-4-methyl-10a,11-dihydro-10H-azepino[1,2-a]indole-6,9-dione is sourced from PubChem (CID 139187441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).