1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine

C26H32N2O — CID 158975642

IUPAC1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine
SMILESC1=C(N2CCCC2)Cc2ccccc21.C1CCNC1.O=C1Cc2ccccc2C1
InChIInChI=1S/C13H15N.C9H8O.C4H9N/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;10-9-5-7-3-1-2-4-8(7)6-9;1-2-4-5-3-1/h1-2,5-6,9H,3-4,7-8,10H2;1-4H,5-6H2;5H,1-4H2
InChIKeyJOIYXTSDRKEUSZ-UHFFFAOYSA-N
MW388.56 g/mol
LogP4.40
Rot. Bonds1

About 1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine

1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine (PubChem CID 158975642) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is 1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine.

Molecular Properties

Compound Name1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine
PubChem CID158975642
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine
SMILESC1=C(N2CCCC2)Cc2ccccc21.C1CCNC1.O=C1Cc2ccccc2C1
InChIInChI=1S/C13H15N.C9H8O.C4H9N/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;10-9-5-7-3-1-2-4-8(7)6-9;1-2-4-5-3-1/h1-2,5-6,9H,3-4,7-8,10H2;1-4H,5-6H2;5H,1-4H2
InChIKeyJOIYXTSDRKEUSZ-UHFFFAOYSA-N
XLogP4.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_ene_B(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine?
The IUPAC name of 1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine (CID 158975642) is 1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine.
What is the SMILES notation for 1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine?
The canonical SMILES for 1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine is C1=C(N2CCCC2)Cc2ccccc21.C1CCNC1.O=C1Cc2ccccc2C1.
What is the InChIKey of 1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine?
The InChIKey is JOIYXTSDRKEUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C9H8O.C4H9N/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;10-9-5-7-3-1-2-4-8(7)6-9;1-2-4-5-3-1/h1-2,5-6,9H,3-4,7-8,10H2;1-4H,5-6H2;5H,1-4H2.
What are the key properties of 1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine?
1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine has a molecular weight of 388.56 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroinden-2-one;1-(1H-inden-2-yl)pyrrolidine;pyrrolidine is sourced from PubChem (CID 158975642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).