3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole

C21H28N2O2 — CID 90667400

IUPAC3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)C(OCCCN1CCCC1)CC2
InChIInChI=1S/C21H28N2O2/c1-15-21(16(2)25-22-15)18-7-6-17-8-9-20(19(17)14-18)24-13-5-12-23-10-3-4-11-23/h6-7,14,20H,3-5,8-13H2,1-2H3
InChIKeyNELRZOQHUGTUOV-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.45
Rot. Bonds6

About 3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole

3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole (PubChem CID 90667400) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole
PubChem CID90667400
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)C(OCCCN1CCCC1)CC2
InChIInChI=1S/C21H28N2O2/c1-15-21(16(2)25-22-15)18-7-6-17-8-9-20(19(17)14-18)24-13-5-12-23-10-3-4-11-23/h6-7,14,20H,3-5,8-13H2,1-2H3
InChIKeyNELRZOQHUGTUOV-UHFFFAOYSA-N
XLogP4.45
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
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 3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole (CID 90667400) is 3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(c1)C(OCCCN1CCCC1)CC2.
What is the InChIKey of 3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole?
The InChIKey is NELRZOQHUGTUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15-21(16(2)25-22-15)18-7-6-17-8-9-20(19(17)14-18)24-13-5-12-23-10-3-4-11-23/h6-7,14,20H,3-5,8-13H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole has a molecular weight of 340.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-inden-5-yl]-1,2-oxazole is sourced from PubChem (CID 90667400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).