1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone

C22H31N3O — CID 110130693

IUPAC1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone
SMILESCc1ccc2[nH]c(C)c(CC(=O)N3CC[C@]4(C)NCCCCC[C@H]34)c2c1
InChIInChI=1S/C22H31N3O/c1-15-8-9-19-18(13-15)17(16(2)24-19)14-21(26)25-12-10-22(3)20(25)7-5-4-6-11-23-22/h8-9,13,20,23-24H,4-7,10-12,14H2,1-3H3/t20-,22-/m0/s1
InChIKeyIRRUDNSIHUZPTN-UNMCSNQZSA-N
MW353.51 g/mol
LogP3.85
Rot. Bonds2

About 1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone

1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone (PubChem CID 110130693) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone
PubChem CID110130693
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone
SMILESCc1ccc2[nH]c(C)c(CC(=O)N3CC[C@]4(C)NCCCCC[C@H]34)c2c1
InChIInChI=1S/C22H31N3O/c1-15-8-9-19-18(13-15)17(16(2)24-19)14-21(26)25-12-10-22(3)20(25)7-5-4-6-11-23-22/h8-9,13,20,23-24H,4-7,10-12,14H2,1-3H3/t20-,22-/m0/s1
InChIKeyIRRUDNSIHUZPTN-UNMCSNQZSA-N
XLogP3.85
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone (CID 110130693) is 1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone is Cc1ccc2[nH]c(C)c(CC(=O)N3CC[C@]4(C)NCCCCC[C@H]34)c2c1.
What is the InChIKey of 1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone?
The InChIKey is IRRUDNSIHUZPTN-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H31N3O/c1-15-8-9-19-18(13-15)17(16(2)24-19)14-21(26)25-12-10-22(3)20(25)7-5-4-6-11-23-22/h8-9,13,20,23-24H,4-7,10-12,14H2,1-3H3/t20-,22-/m0/s1.
What are the key properties of 1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone?
1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone has a molecular weight of 353.51 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 110130693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).