7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone

C29H35N3O — CID 69076323

IUPAC7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3C4CCC3CC4)[nH]c3ccccc23)CC1
InChIInChI=1S/C29H35N3O/c1-19-6-5-7-20(2)27(19)21-14-16-31(17-15-21)18-25-24-8-3-4-9-26(24)30-28(25)29(33)32-22-10-11-23(32)13-12-22/h3-9,21-23,30H,10-18H2,1-2H3
InChIKeyXZHCZUMHRNVWLA-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.93
Rot. Bonds4

About 7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone

7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone (PubChem CID 69076323) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is 7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone
PubChem CID69076323
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC Name7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3C4CCC3CC4)[nH]c3ccccc23)CC1
InChIInChI=1S/C29H35N3O/c1-19-6-5-7-20(2)27(19)21-14-16-31(17-15-21)18-25-24-8-3-4-9-26(24)30-28(25)29(33)32-22-10-11-23(32)13-12-22/h3-9,21-23,30H,10-18H2,1-2H3
InChIKeyXZHCZUMHRNVWLA-UHFFFAOYSA-N
XLogP5.93
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide
CID 11620349
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 69074674
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide
CID 69080494
4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 69076313
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 69075153
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 69074498
2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 69075676
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde
CID 140542086
(4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 87681777
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 69074966
[4-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 69075099
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-(3-methoxyphenyl)-1H-indole
CID 11430193

Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone?
The IUPAC name of 7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone (CID 69076323) is 7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone.
What is the SMILES notation for 7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone?
The canonical SMILES for 7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone is Cc1cccc(C)c1C1CCN(Cc2c(C(=O)N3C4CCC3CC4)[nH]c3ccccc23)CC1.
What is the InChIKey of 7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone?
The InChIKey is XZHCZUMHRNVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O/c1-19-6-5-7-20(2)27(19)21-14-16-31(17-15-21)18-25-24-8-3-4-9-26(24)30-28(25)29(33)32-22-10-11-23(32)13-12-22/h3-9,21-23,30H,10-18H2,1-2H3.
What are the key properties of 7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone?
7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone has a molecular weight of 441.62 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 69076323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).