1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one

C37H46N4O2 — CID 101132447

IUPAC1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
SMILESCOc1ccc(CCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)cn1
InChIInChI=1S/C37H46N4O2/c1-24-18-25(2)20-28(19-24)35-31(15-17-38-16-14-26-8-13-34(43-5)39-22-26)32-21-29(9-12-33(32)40-35)37(3,4)36(42)41-23-27-6-10-30(41)11-7-27/h8-9,12-13,18-22,27,30,38,40H,6-7,10-11,14-17,23H2,1-5H3
InChIKeyBAZHXGKFZZDWSO-UHFFFAOYSA-N
MW578.80 g/mol
LogP6.91
Rot. Bonds10

About 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one

1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one (PubChem CID 101132447) has the molecular formula C37H46N4O2 and a molecular weight of 578.80 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
PubChem CID101132447
Molecular FormulaC37H46N4O2
Molecular Weight578.80 g/mol
Exact Mass578.36
IUPAC Name1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
SMILESCOc1ccc(CCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)cn1
InChIInChI=1S/C37H46N4O2/c1-24-18-25(2)20-28(19-24)35-31(15-17-38-16-14-26-8-13-34(43-5)39-22-26)32-21-29(9-12-33(32)40-35)37(3,4)36(42)41-23-27-6-10-30(41)11-7-27/h8-9,12-13,18-22,27,30,38,40H,6-7,10-11,14-17,23H2,1-5H3
InChIKeyBAZHXGKFZZDWSO-UHFFFAOYSA-N
XLogP6.91
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one (CID 101132447) is 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one is COc1ccc(CCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)cn1.
What is the InChIKey of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?
The InChIKey is BAZHXGKFZZDWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O2/c1-24-18-25(2)20-28(19-24)35-31(15-17-38-16-14-26-8-13-34(43-5)39-22-26)32-21-29(9-12-33(32)40-35)37(3,4)36(42)41-23-27-6-10-30(41)11-7-27/h8-9,12-13,18-22,27,30,38,40H,6-7,10-11,14-17,23H2,1-5H3.
What are the key properties of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?
1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one has a molecular weight of 578.80 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 101132447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).