1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one

C28H27FN2O2 — CID 90270626

IUPAC1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(F)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C28H27FN2O2/c1-18(32)17-28(29)23-10-2-3-11-24(23)31(27(28)33)21-12-14-30(15-13-21)25-16-20-8-4-6-19-7-5-9-22(25)26(19)20/h2-11,21,25H,12-17H2,1H3
InChIKeyZTLVYFQEFFWFGO-UHFFFAOYSA-N
MW442.53 g/mol
LogP5.09
Rot. Bonds4

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

1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one (PubChem CID 90270626) has the molecular formula C28H27FN2O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one
PubChem CID90270626
Molecular FormulaC28H27FN2O2
Molecular Weight442.53 g/mol
Exact Mass442.21
IUPAC Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(F)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C28H27FN2O2/c1-18(32)17-28(29)23-10-2-3-11-24(23)31(27(28)33)21-12-14-30(15-13-21)25-16-20-8-4-6-19-7-5-9-22(25)26(19)20/h2-11,21,25H,12-17H2,1H3
InChIKeyZTLVYFQEFFWFGO-UHFFFAOYSA-N
XLogP5.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(2-oxopropyl)indol-2-one?
The IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one (CID 90270626) is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one is CC(=O)CC1(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-(2-oxopropyl)indol-2-one?
The InChIKey is ZTLVYFQEFFWFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O2/c1-18(32)17-28(29)23-10-2-3-11-24(23)31(27(28)33)21-12-14-30(15-13-21)25-16-20-8-4-6-19-7-5-9-22(25)26(19)20/h2-11,21,25H,12-17H2,1H3.
What are the key properties of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one?
1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one has a molecular weight of 442.53 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 90270626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).