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'}

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Related Compounds

3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid
CID 18403268
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172
3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-phenyl-1H-indole
CID 59920990
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 71047646
trimethyl-[(2-phenyl-1H-indol-3-yl)methyl]azanium iodide
CID 11452145
6-hydroxy-1-[2-(2-phenyl-1H-indol-3-yl)ethyl]piperidin-2-one
CID 15425455
3-[2-(2-methylpiperidin-1-yl)ethyl]-2-phenyl-1H-indole
CID 3054786
acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium
CID 159697893
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 18275748
2-[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]cyclohexane-1-carboxylic acid
CID 15342294
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901

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).