2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide

C28H28FN3O2 — CID 86303078

IUPAC2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@]1(F)C(=O)N(C2CCN([C@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C28H28FN3O2/c1-30-25(33)17-28(29)22-10-2-3-11-23(22)32(27(28)34)20-12-14-31(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19/h2-11,20,24H,12-17H2,1H3,(H,30,33)/t24-,28-/m0/s1
InChIKeyDIHKIGOEVCJMED-CUBQBAPOSA-N
MW457.55 g/mol
LogP4.25
Rot. Bonds4

About 2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide

2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide (PubChem CID 86303078) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide
PubChem CID86303078
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@]1(F)C(=O)N(C2CCN([C@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C28H28FN3O2/c1-30-25(33)17-28(29)22-10-2-3-11-23(22)32(27(28)34)20-12-14-31(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19/h2-11,20,24H,12-17H2,1H3,(H,30,33)/t24-,28-/m0/s1
InChIKeyDIHKIGOEVCJMED-CUBQBAPOSA-N
XLogP4.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide (CID 86303078) is 2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide is CNC(=O)C[C@@]1(F)C(=O)N(C2CCN([C@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21.
What is the InChIKey of 2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide?
The InChIKey is DIHKIGOEVCJMED-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-30-25(33)17-28(29)22-10-2-3-11-23(22)32(27(28)34)20-12-14-31(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19/h2-11,20,24H,12-17H2,1H3,(H,30,33)/t24-,28-/m0/s1.
What are the key properties of 2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide?
2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide has a molecular weight of 457.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[1-[(1S)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-fluoro-2-oxoindol-3-yl]-N-methylacetamide is sourced from PubChem (CID 86303078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).