[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone

C21H26N2O2 — CID 71931295

IUPAC[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCc1[nH]c2ccccc2c1C1CCN(C(=O)C2CC3CCC2O3)CC1
InChIInChI=1S/C21H26N2O2/c1-13-20(16-4-2-3-5-18(16)22-13)14-8-10-23(11-9-14)21(24)17-12-15-6-7-19(17)25-15/h2-5,14-15,17,19,22H,6-12H2,1H3
InChIKeyXEUAZVHVONYOKL-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.75
Rot. Bonds2

About [4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone

[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 71931295) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
PubChem CID71931295
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCc1[nH]c2ccccc2c1C1CCN(C(=O)C2CC3CCC2O3)CC1
InChIInChI=1S/C21H26N2O2/c1-13-20(16-4-2-3-5-18(16)22-13)14-8-10-23(11-9-14)21(24)17-12-15-6-7-19(17)25-15/h2-5,14-15,17,19,22H,6-12H2,1H3
InChIKeyXEUAZVHVONYOKL-UHFFFAOYSA-N
XLogP3.75
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The IUPAC name of [4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone (CID 71931295) is [4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone.
What is the SMILES notation for [4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The canonical SMILES for [4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone is Cc1[nH]c2ccccc2c1C1CCN(C(=O)C2CC3CCC2O3)CC1.
What is the InChIKey of [4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The InChIKey is XEUAZVHVONYOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-13-20(16-4-2-3-5-18(16)22-13)14-8-10-23(11-9-14)21(24)17-12-15-6-7-19(17)25-15/h2-5,14-15,17,19,22H,6-12H2,1H3.
What are the key properties of [4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 338.45 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 71931295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).