[(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium

C23H28N3O+ — CID 7786014

IUPAC[(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium
SMILES[NH3+][C@]12Nc3ccccc3[C@]1(Cc1ccccc1)CN(C1CCCCC1)C2=O
InChIInChI=1S/C23H27N3O/c24-23-21(27)26(18-11-5-2-6-12-18)16-22(23,15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)25-23/h1,3-4,7-10,13-14,18,25H,2,5-6,11-12,15-16,24H2/p+1/t22-,23+/m0/s1
InChIKeyCSSTUERPZHFWAY-XZOQPEGZSA-O
MW362.50 g/mol
LogP2.71
Rot. Bonds3

About [(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium

[(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium (PubChem CID 7786014) has the molecular formula C23H28N3O+ and a molecular weight of 362.50 g/mol. Its IUPAC name is [(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium.

Molecular Properties

Compound Name[(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium
PubChem CID7786014
Molecular FormulaC23H28N3O+
Molecular Weight362.50 g/mol
Exact Mass362.22
IUPAC Name[(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium
SMILES[NH3+][C@]12Nc3ccccc3[C@]1(Cc1ccccc1)CN(C1CCCCC1)C2=O
InChIInChI=1S/C23H27N3O/c24-23-21(27)26(18-11-5-2-6-12-18)16-22(23,15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)25-23/h1,3-4,7-10,13-14,18,25H,2,5-6,11-12,15-16,24H2/p+1/t22-,23+/m0/s1
InChIKeyCSSTUERPZHFWAY-XZOQPEGZSA-O
XLogP2.71
TPSA59.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one
CID 11448762
methyl 1-cyclohexyl-2-oxo-3-(2-phenylethyl)azetidine-3-carboxylate
CID 25180548
(1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide
CID 124540079
(3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
CID 39354027
(5R)-5-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-5-piperidin-4-ylimidazolidine-2,4-dione
CID 95229978
(3S)-3-benzyl-1-cyclohexylpyrrolidin-2-one
CID 129365070
6-benzyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 86151500
1-benzyl-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4894550
(3S)-3'-cyclohexylspiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 704651
7-chloro-2-cyclohexyl-3a-hydroxy-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
CID 51055652

Frequently Asked Questions

What is the IUPAC name of [(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium?
The IUPAC name of [(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium (CID 7786014) is [(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium.
What is the SMILES notation for [(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium?
The canonical SMILES for [(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium is [NH3+][C@]12Nc3ccccc3[C@]1(Cc1ccccc1)CN(C1CCCCC1)C2=O.
What is the InChIKey of [(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium?
The InChIKey is CSSTUERPZHFWAY-XZOQPEGZSA-O. The full InChI is InChI=1S/C23H27N3O/c24-23-21(27)26(18-11-5-2-6-12-18)16-22(23,15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)25-23/h1,3-4,7-10,13-14,18,25H,2,5-6,11-12,15-16,24H2/p+1/t22-,23+/m0/s1.
What are the key properties of [(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium?
[(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium has a molecular weight of 362.50 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium is sourced from PubChem (CID 7786014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).