(3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one

C17H22ClN3O — CID 39354027

IUPAC(3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
SMILESC[C@@]12CN(C3CCCCC3)C(=O)[C@]1(N)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H22ClN3O/c1-16-10-21(12-5-3-2-4-6-12)15(22)17(16,19)20-14-8-7-11(18)9-13(14)16/h7-9,12,20H,2-6,10,19H2,1H3/t16-,17-/m0/s1
InChIKeyWBTGBYRIUAYZFB-IRXDYDNUSA-N
MW319.84 g/mol
LogP2.85
Rot. Bonds1

About (3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one

(3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one (PubChem CID 39354027) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is (3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one.

Molecular Properties

Compound Name(3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
PubChem CID39354027
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name(3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
SMILESC[C@@]12CN(C3CCCCC3)C(=O)[C@]1(N)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H22ClN3O/c1-16-10-21(12-5-3-2-4-6-12)15(22)17(16,19)20-14-8-7-11(18)9-13(14)16/h7-9,12,20H,2-6,10,19H2,1H3/t16-,17-/m0/s1
InChIKeyWBTGBYRIUAYZFB-IRXDYDNUSA-N
XLogP2.85
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
CID 51055652
(3aR,8bR)-3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
CID 7786013
3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
CID 3522304
3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one
CID 51055665
ethyl 6-chloro-7b-cyclohexyl-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate
CID 15959187
1-cyclopentyl-3,3,5,5-tetramethylpiperazin-2-one
CID 117023809
[(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium
CID 7786014
6-chloro-3-cyclohexyl-2,4-dihydro-1H-quinazoline
CID 154119906
(3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one
CID 680027
6-chloro-4-cyclopropyl-3,4-dimethyl-1H-quinazolin-2-one;2H-oxete
CID 67873488
(3R)-5-chloro-3-hydroxy-3-[(1S)-2-oxocyclohexyl]-1H-indol-2-one
CID 132583152
(3S)-5-chloro-3-hydroxy-3-[(1R)-2-oxocyclohexyl]-1H-indol-2-one
CID 46209599

Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
The IUPAC name of (3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one (CID 39354027) is (3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one.
What is the SMILES notation for (3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
The canonical SMILES for (3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one is C[C@@]12CN(C3CCCCC3)C(=O)[C@]1(N)Nc1ccc(Cl)cc12.
What is the InChIKey of (3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
The InChIKey is WBTGBYRIUAYZFB-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-16-10-21(12-5-3-2-4-6-12)15(22)17(16,19)20-14-8-7-11(18)9-13(14)16/h7-9,12,20H,2-6,10,19H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
(3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one has a molecular weight of 319.84 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one is sourced from PubChem (CID 39354027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).