3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one

C37H46N4O2 — CID 101132443

IUPAC3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2CCNCCc2cccn(C)c2=O)c1
InChIInChI=1S/C37H46N4O2/c1-24-19-25(2)21-28(20-24)34-31(15-17-38-16-14-27-7-6-18-40(5)35(27)42)32-22-29(10-13-33(32)39-34)37(3,4)36(43)41-23-26-8-11-30(41)12-9-26/h6-7,10,13,18-22,26,30,38-39H,8-9,11-12,14-17,23H2,1-5H3
InChIKeyZQJYVLQSDKDWJJ-UHFFFAOYSA-N
MW578.80 g/mol
LogP6.20
Rot. Bonds9

About 3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one

3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one (PubChem CID 101132443) has the molecular formula C37H46N4O2 and a molecular weight of 578.80 g/mol. Its IUPAC name is 3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one
PubChem CID101132443
Molecular FormulaC37H46N4O2
Molecular Weight578.80 g/mol
Exact Mass578.36
IUPAC Name3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2CCNCCc2cccn(C)c2=O)c1
InChIInChI=1S/C37H46N4O2/c1-24-19-25(2)21-28(20-24)34-31(15-17-38-16-14-27-7-6-18-40(5)35(27)42)32-22-29(10-13-33(32)39-34)37(3,4)36(43)41-23-26-8-11-30(41)12-9-26/h6-7,10,13,18-22,26,30,38-39H,8-9,11-12,14-17,23H2,1-5H3
InChIKeyZQJYVLQSDKDWJJ-UHFFFAOYSA-N
XLogP6.20
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one (CID 101132443) is 3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one is Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2CCNCCc2cccn(C)c2=O)c1.
What is the InChIKey of 3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one?
The InChIKey is ZQJYVLQSDKDWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O2/c1-24-19-25(2)21-28(20-24)34-31(15-17-38-16-14-27-7-6-18-40(5)35(27)42)32-22-29(10-13-33(32)39-34)37(3,4)36(43)41-23-26-8-11-30(41)12-9-26/h6-7,10,13,18-22,26,30,38-39H,8-9,11-12,14-17,23H2,1-5H3.
What are the key properties of 3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one?
3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one has a molecular weight of 578.80 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one is sourced from PubChem (CID 101132443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).