(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one

C16H21NO2 — CID 10730003

IUPAC(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one
SMILESCOc1cccc2c1CC[C@H]1[C@@H]2C(C)(C)C(=O)N1C
InChIInChI=1S/C16H21NO2/c1-16(2)14-11-6-5-7-13(19-4)10(11)8-9-12(14)17(3)15(16)18/h5-7,12,14H,8-9H2,1-4H3/t12-,14+/m0/s1
InChIKeyZFIZTJNOLOVNJH-GXTWGEPZSA-N
MW259.35 g/mol
LogP2.59
Rot. Bonds1

About (3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one

(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one (PubChem CID 10730003) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one.

Molecular Properties

Compound Name(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one
PubChem CID10730003
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one
SMILESCOc1cccc2c1CC[C@H]1[C@@H]2C(C)(C)C(=O)N1C
InChIInChI=1S/C16H21NO2/c1-16(2)14-11-6-5-7-13(19-4)10(11)8-9-12(14)17(3)15(16)18/h5-7,12,14H,8-9H2,1-4H3/t12-,14+/m0/s1
InChIKeyZFIZTJNOLOVNJH-GXTWGEPZSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one with MolForge

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Related Compounds

1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione
CID 131718493
1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
CID 19021507
7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13432829
1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one
CID 19021486
(3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
CID 131718450
8-methoxy-1-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 135041499
5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057140
5-methoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115058079
7-methoxy-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinoline
CID 83887769
N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-sulfonamide
CID 154738926
N-ethyl-4-methoxy-2,3-dihydro-1H-inden-1-amine
CID 61383418
(5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one
CID 10492507

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one?
The IUPAC name of (3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one (CID 10730003) is (3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one.
What is the SMILES notation for (3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one?
The canonical SMILES for (3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one is COc1cccc2c1CC[C@H]1[C@@H]2C(C)(C)C(=O)N1C.
What is the InChIKey of (3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one?
The InChIKey is ZFIZTJNOLOVNJH-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2)14-11-6-5-7-13(19-4)10(11)8-9-12(14)17(3)15(16)18/h5-7,12,14H,8-9H2,1-4H3/t12-,14+/m0/s1.
What are the key properties of (3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one?
(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one is sourced from PubChem (CID 10730003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).