1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one

C29H36N2O — CID 59036548

IUPAC1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one
SMILESCC[C@@H](C)c1c(-c2ccccc2)[nH]c2ccc(C(C)(C)C(=O)N3CC4CCC3CC4)cc12
InChIInChI=1S/C29H36N2O/c1-5-19(2)26-24-17-22(13-16-25(24)30-27(26)21-9-7-6-8-10-21)29(3,4)28(32)31-18-20-11-14-23(31)15-12-20/h6-10,13,16-17,19-20,23,30H,5,11-12,14-15,18H2,1-4H3/t19-,20?,23?/m1/s1
InChIKeyRDPJURLCLBADCF-RZFJCUDFSA-N
MW428.62 g/mol
LogP7.03
Rot. Bonds5

About 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one

1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one (PubChem CID 59036548) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one
PubChem CID59036548
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC Name1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one
SMILESCC[C@@H](C)c1c(-c2ccccc2)[nH]c2ccc(C(C)(C)C(=O)N3CC4CCC3CC4)cc12
InChIInChI=1S/C29H36N2O/c1-5-19(2)26-24-17-22(13-16-25(24)30-27(26)21-9-7-6-8-10-21)29(3,4)28(32)31-18-20-11-14-23(31)15-12-20/h6-10,13,16-17,19-20,23,30H,5,11-12,14-15,18H2,1-4H3/t19-,20?,23?/m1/s1
InChIKeyRDPJURLCLBADCF-RZFJCUDFSA-N
XLogP7.03
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-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 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one (CID 59036548) is 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one is CC[C@@H](C)c1c(-c2ccccc2)[nH]c2ccc(C(C)(C)C(=O)N3CC4CCC3CC4)cc12.
What is the InChIKey of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one?
The InChIKey is RDPJURLCLBADCF-RZFJCUDFSA-N. The full InChI is InChI=1S/C29H36N2O/c1-5-19(2)26-24-17-22(13-16-25(24)30-27(26)21-9-7-6-8-10-21)29(3,4)28(32)31-18-20-11-14-23(31)15-12-20/h6-10,13,16-17,19-20,23,30H,5,11-12,14-15,18H2,1-4H3/t19-,20?,23?/m1/s1.
What are the key properties of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one?
1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one has a molecular weight of 428.62 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[3-[(2R)-butan-2-yl]-2-phenyl-1H-indol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 59036548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).