3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one

C19H27N3O2 — CID 51055665

IUPAC3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one
SMILESCOc1ccc2c(c1)C1(C)CN(C3CCCCC3)C(=O)C1(N)N2C
InChIInChI=1S/C19H27N3O2/c1-18-12-22(13-7-5-4-6-8-13)17(23)19(18,20)21(2)16-10-9-14(24-3)11-15(16)18/h9-11,13H,4-8,12,20H2,1-3H3
InChIKeyFDSAOMXHFZKROP-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.23
Rot. Bonds2

About 3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one

3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one (PubChem CID 51055665) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one.

Molecular Properties

Compound Name3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one
PubChem CID51055665
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one
SMILESCOc1ccc2c(c1)C1(C)CN(C3CCCCC3)C(=O)C1(N)N2C
InChIInChI=1S/C19H27N3O2/c1-18-12-22(13-7-5-4-6-8-13)17(23)19(18,20)21(2)16-10-9-14(24-3)11-15(16)18/h9-11,13H,4-8,12,20H2,1-3H3
InChIKeyFDSAOMXHFZKROP-UHFFFAOYSA-N
XLogP2.23
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one?
The IUPAC name of 3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one (CID 51055665) is 3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one.
What is the SMILES notation for 3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one?
The canonical SMILES for 3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one is COc1ccc2c(c1)C1(C)CN(C3CCCCC3)C(=O)C1(N)N2C.
What is the InChIKey of 3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one?
The InChIKey is FDSAOMXHFZKROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-18-12-22(13-7-5-4-6-8-13)17(23)19(18,20)21(2)16-10-9-14(24-3)11-15(16)18/h9-11,13H,4-8,12,20H2,1-3H3.
What are the key properties of 3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one?
3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one has a molecular weight of 329.44 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one is sourced from PubChem (CID 51055665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).