1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one

C28H27FN2O — CID 90270867

IUPAC1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one
SMILESC=CCC1(F)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C28H27FN2O/c1-2-15-28(29)23-11-3-4-12-24(23)31(27(28)32)21-13-16-30(17-14-21)25-18-20-9-5-7-19-8-6-10-22(25)26(19)20/h2-12,21,25H,1,13-18H2
InChIKeyVPBRXEHIYMPEJK-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.69
Rot. Bonds4

About 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one

1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one (PubChem CID 90270867) has the molecular formula C28H27FN2O and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one.

Molecular Properties

Compound Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one
PubChem CID90270867
Molecular FormulaC28H27FN2O
Molecular Weight426.54 g/mol
Exact Mass426.21
IUPAC Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one
SMILESC=CCC1(F)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C28H27FN2O/c1-2-15-28(29)23-11-3-4-12-24(23)31(27(28)32)21-13-16-30(17-14-21)25-18-20-9-5-7-19-8-6-10-22(25)26(19)20/h2-12,21,25H,1,13-18H2
InChIKeyVPBRXEHIYMPEJK-UHFFFAOYSA-N
XLogP5.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one?
The IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one (CID 90270867) is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one.
What is the SMILES notation for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one?
The canonical SMILES for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one is C=CCC1(F)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21.
What is the InChIKey of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one?
The InChIKey is VPBRXEHIYMPEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O/c1-2-15-28(29)23-11-3-4-12-24(23)31(27(28)32)21-13-16-30(17-14-21)25-18-20-9-5-7-19-8-6-10-22(25)26(19)20/h2-12,21,25H,1,13-18H2.
What are the key properties of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one?
1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one has a molecular weight of 426.54 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one is sourced from PubChem (CID 90270867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).