7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one

C17H21ClN2O2 — CID 51055652

IUPAC7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
SMILESCC12CN(C3CCCCC3)C(=O)C1(O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H21ClN2O2/c1-16-10-20(12-5-3-2-4-6-12)15(21)17(16,22)19-14-8-7-11(18)9-13(14)16/h7-9,12,19,22H,2-6,10H2,1H3
InChIKeyVQXGYPMRJMAXMQ-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.89
Rot. Bonds1

About 7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one

7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one (PubChem CID 51055652) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one.

Molecular Properties

Compound Name7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
PubChem CID51055652
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
SMILESCC12CN(C3CCCCC3)C(=O)C1(O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H21ClN2O2/c1-16-10-20(12-5-3-2-4-6-12)15(21)17(16,22)19-14-8-7-11(18)9-13(14)16/h7-9,12,19,22H,2-6,10H2,1H3
InChIKeyVQXGYPMRJMAXMQ-UHFFFAOYSA-N
XLogP2.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
CID 39354027
(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
(3S)-5-chloro-3-hydroxy-3-[(1R)-2-oxocyclohexyl]-1H-indol-2-one
CID 46209599
(3R)-5-chloro-3-hydroxy-3-[(1S)-2-oxocyclohexyl]-1H-indol-2-one
CID 132583152
1-cyclopentyl-3,3,5,5-tetramethylpiperazin-2-one
CID 117023809
5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645
3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one
CID 51055665
6-chloro-3-cyclohexyl-2,4-dihydro-1H-quinazoline
CID 154119906
6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one
CID 134220692
(5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70194781
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one
CID 67870255
(3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 59914970

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
The IUPAC name of 7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one (CID 51055652) is 7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one.
What is the SMILES notation for 7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
The canonical SMILES for 7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one is CC12CN(C3CCCCC3)C(=O)C1(O)Nc1ccc(Cl)cc12.
What is the InChIKey of 7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
The InChIKey is VQXGYPMRJMAXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-16-10-20(12-5-3-2-4-6-12)15(21)17(16,22)19-14-8-7-11(18)9-13(14)16/h7-9,12,19,22H,2-6,10H2,1H3.
What are the key properties of 7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one has a molecular weight of 320.82 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one is sourced from PubChem (CID 51055652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).