3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one

C23H27N3O — CID 3522304

IUPAC3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
SMILESNC12Nc3ccccc3C1(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
InChIKeyCSSTUERPZHFWAY-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.42
Rot. Bonds3

About 3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one

3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one (PubChem CID 3522304) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one.

Molecular Properties

Compound Name3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
PubChem CID3522304
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
SMILESNC12Nc3ccccc3C1(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
InChIKeyCSSTUERPZHFWAY-UHFFFAOYSA-N
XLogP3.42
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
The IUPAC name of 3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one (CID 3522304) is 3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one.
What is the SMILES notation for 3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
The canonical SMILES for 3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one is NC12Nc3ccccc3C1(Cc1ccccc1)CN(C1CCCCC1)C2=O.
What is the InChIKey of 3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
The InChIKey is CSSTUERPZHFWAY-UHFFFAOYSA-N. 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.
What are the key properties of 3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one?
3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one has a molecular weight of 361.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one is sourced from PubChem (CID 3522304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).