3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H29FN4O3 — CID 169309673

IUPAC3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cccc2[nH]cc(CN3CCC(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)c12
InChIInChI=1S/C28H29FN4O3/c1-16-3-2-4-23-26(16)19(13-30-23)14-32-9-7-17(8-10-32)20-11-18-15-33(28(36)21(18)12-22(20)29)24-5-6-25(34)31-27(24)35/h2-4,11-13,17,24,30H,5-10,14-15H2,1H3,(H,31,34,35)
InChIKeyGLKFUHXEOHIWQB-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.76
Rot. Bonds4

About 3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309673) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169309673
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cccc2[nH]cc(CN3CCC(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)c12
InChIInChI=1S/C28H29FN4O3/c1-16-3-2-4-23-26(16)19(13-30-23)14-32-9-7-17(8-10-32)20-11-18-15-33(28(36)21(18)12-22(20)29)24-5-6-25(34)31-27(24)35/h2-4,11-13,17,24,30H,5-10,14-15H2,1H3,(H,31,34,35)
InChIKeyGLKFUHXEOHIWQB-UHFFFAOYSA-N
XLogP3.76
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309982
3-[5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309648
3-[5-fluoro-3-oxo-6-[1-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310028
3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310630
3-[5-fluoro-6-[1-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309985
3-[6-[1-[(2-chlorothiophen-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309755
3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309630
3-[6-[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310193
3-[5-fluoro-3-oxo-6-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311627
3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311425
3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311538
3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310056

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309673) is 3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cccc2[nH]cc(CN3CCC(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)c12.
What is the InChIKey of 3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GLKFUHXEOHIWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-16-3-2-4-23-26(16)19(13-30-23)14-32-9-7-17(8-10-32)20-11-18-15-33(28(36)21(18)12-22(20)29)24-5-6-25(34)31-27(24)35/h2-4,11-13,17,24,30H,5-10,14-15H2,1H3,(H,31,34,35).
What are the key properties of 3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 488.56 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).