(4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione

C15H21NO2 — CID 10610505

IUPAC(4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione
SMILESCC1=C(C)C(=O)N2C(CC1=O)C[C@H]1CCCC[C@H]12
InChIInChI=1S/C15H21NO2/c1-9-10(2)15(18)16-12(8-14(9)17)7-11-5-3-4-6-13(11)16/h11-13H,3-8H2,1-2H3/t11-,12?,13-/m1/s1
InChIKeyHWDCBRJBRRIKNB-LKOMHFJYSA-N
MW247.34 g/mol
LogP2.46
Rot. Bonds

About (4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione

(4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione (PubChem CID 10610505) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione.

Molecular Properties

Compound Name(4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione
PubChem CID10610505
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione
SMILESCC1=C(C)C(=O)N2C(CC1=O)C[C@H]1CCCC[C@H]12
InChIInChI=1S/C15H21NO2/c1-9-10(2)15(18)16-12(8-14(9)17)7-11-5-3-4-6-13(11)16/h11-13H,3-8H2,1-2H3/t11-,12?,13-/m1/s1
InChIKeyHWDCBRJBRRIKNB-LKOMHFJYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione?
The IUPAC name of (4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione (CID 10610505) is (4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione.
What is the SMILES notation for (4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione?
The canonical SMILES for (4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione is CC1=C(C)C(=O)N2C(CC1=O)C[C@H]1CCCC[C@H]12.
What is the InChIKey of (4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione?
The InChIKey is HWDCBRJBRRIKNB-LKOMHFJYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-9-10(2)15(18)16-12(8-14(9)17)7-11-5-3-4-6-13(11)16/h11-13H,3-8H2,1-2H3/t11-,12?,13-/m1/s1.
What are the key properties of (4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione?
(4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione has a molecular weight of 247.34 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione is sourced from PubChem (CID 10610505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).