3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid

C25H28N2O4 — CID 18403269

IUPAC3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid
SMILESCN1C2CCC(CC2)C1Cc1c(-c2ccccc2)[nH]c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C23H26N2.C2H2O4/c1-25-18-13-11-16(12-14-18)22(25)15-20-19-9-5-6-10-21(19)24-23(20)17-7-3-2-4-8-17;3-1(4)2(5)6/h2-10,16,18,22,24H,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyYJAKKEBZZHWQPP-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.41
Rot. Bonds3

About 3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid

3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid (PubChem CID 18403269) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid.

Molecular Properties

Compound Name3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid
PubChem CID18403269
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid
SMILESCN1C2CCC(CC2)C1Cc1c(-c2ccccc2)[nH]c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C23H26N2.C2H2O4/c1-25-18-13-11-16(12-14-18)22(25)15-20-19-9-5-6-10-21(19)24-23(20)17-7-3-2-4-8-17;3-1(4)2(5)6/h2-10,16,18,22,24H,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyYJAKKEBZZHWQPP-UHFFFAOYSA-N
XLogP4.41
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid 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 3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid?
The IUPAC name of 3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid (CID 18403269) is 3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid.
What is the SMILES notation for 3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid?
The canonical SMILES for 3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid is CN1C2CCC(CC2)C1Cc1c(-c2ccccc2)[nH]c2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of 3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid?
The InChIKey is YJAKKEBZZHWQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2.C2H2O4/c1-25-18-13-11-16(12-14-18)22(25)15-20-19-9-5-6-10-21(19)24-23(20)17-7-3-2-4-8-17;3-1(4)2(5)6/h2-10,16,18,22,24H,11-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid?
3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid has a molecular weight of 420.51 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid is sourced from PubChem (CID 18403269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).