[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone

C18H23N3O — CID 74245990

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone
SMILESCCc1c(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)[nH]c2ccccc12
InChIInChI=1S/C18H23N3O/c1-2-13-14-7-3-4-8-15(14)20-17(13)18(22)21-10-12-6-5-9-19-16(12)11-21/h3-4,7-8,12,16,19-20H,2,5-6,9-11H2,1H3/t12-,16+/m0/s1
InChIKeyHPRZUNJXYODQHB-BLLLJJGKSA-N
MW297.40 g/mol
LogP2.55
Rot. Bonds2

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone (PubChem CID 74245990) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone
PubChem CID74245990
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone
SMILESCCc1c(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)[nH]c2ccccc12
InChIInChI=1S/C18H23N3O/c1-2-13-14-7-3-4-8-15(14)20-17(13)18(22)21-10-12-6-5-9-19-16(12)11-21/h3-4,7-8,12,16,19-20H,2,5-6,9-11H2,1H3/t12-,16+/m0/s1
InChIKeyHPRZUNJXYODQHB-BLLLJJGKSA-N
XLogP2.55
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone 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 [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone (CID 74245990) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone is CCc1c(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)[nH]c2ccccc12.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone?
The InChIKey is HPRZUNJXYODQHB-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-13-14-7-3-4-8-15(14)20-17(13)18(22)21-10-12-6-5-9-19-16(12)11-21/h3-4,7-8,12,16,19-20H,2,5-6,9-11H2,1H3/t12-,16+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone has a molecular weight of 297.40 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 74245990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).